DMS Explorer XLonref-lin-600

Part of the DirectMultiStep algorithm family

Verified

17,651

Routes Found

185.2 min

Total Duration

$3.98

Cost

Dec 2, 2025

Executed

Overall Metrics

Performance metrics across all targets in the benchmark. Hover over values to see 95% confidence intervals.

Solvability	Top-1	Top-2	Top-3	Top-4	Top-5	Top-10	Top-20	Top-50	Top-100	Top-500	Top-1000	Top-10000
76.8%	30.3%	37.5%	40.2%	42.2%	43.0%	44.8%	45.0%	45.2%	45.2%	45.2%	45.2%	45.2%

n = 600 targets

Metrics by Route Length

Performance breakdown by acceptable route length.

Length	Solvability	Top-1	Top-2	Top-3	Top-4	Top-5	Top-10	Top-20	Top-50	Top-100	Top-500	Top-1000	Top-10000	n
2	94.0%	46.0%	55.0%	61.0%	62.0%	63.0%	66.0%	67.0%	68.0%	68.0%	68.0%	68.0%	68.0%	100
3	80.0%	28.0%	43.0%	47.0%	50.0%	51.0%	52.0%	52.0%	52.0%	52.0%	52.0%	52.0%	52.0%	100
4	73.0%	25.0%	29.0%	32.0%	34.0%	36.0%	39.0%	39.0%	39.0%	39.0%	39.0%	39.0%	39.0%	100
5	82.0%	36.0%	41.0%	42.0%	44.0%	45.0%	46.0%	46.0%	46.0%	46.0%	46.0%	46.0%	46.0%	100
6	65.0%	26.0%	29.0%	30.0%	31.0%	31.0%	33.0%	33.0%	33.0%	33.0%	33.0%	33.0%	33.0%	100
7	67.0%	21.0%	28.0%	29.0%	32.0%	32.0%	33.0%	33.0%	33.0%	33.0%	33.0%	33.0%	33.0%	100

Confidence intervals available on hover. Reliability indicators show LOW_N (insufficient samples) or EXTREME_P (value near boundary).

Target 1 of 600

Only with predictions

n5-00015

7 stepsLinearHas Acceptable Routes

SMILES

c1ccc(-c2cc3cc(-c4ccncn4)c(-c4ccco4)nc3[nH]2)cc1

InChiKey

GMOSJDXQORTJOO-UHFFFAOYSA-N

Prediction Route

Rank 13 • Length: 2 steps • Convergent

View:

Unsolved

Prediction:

in stock

legend:in stockavailable molecule