DMS Explorer XL on ref-cnv-400 | SynthArena by isChemist Group

DMS Explorer XLonref-cnv-400

Part of the DirectMultiStep algorithm family

Community

11,122

Routes Found

131.9 min

Total Duration

$2.84

Cost

Overall Metrics

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

Tier-0 valid	Solv-0[n5-stock]	Top-1	Top-3	Top-5	Top-10	Top-20	Top-50	Top-100
100.0%	77.5%	37.3%	46.0%	47.0%	47.8%	48.0%	48.0%	48.0%

n = 400 targets

Metrics by Benchmark Stratum

Target-level performance using RetroCast's exact reported strata.

Stratum	Tier-0 valid	Solv-0[n5-stock]	Top-1	Top-3	Top-5	Top-10	Top-20	Top-50	Top-100	n
depth 2	100.0%	86.0%	39.0%	54.0%	56.0%	57.0%	57.0%	57.0%	57.0%	100
depth 3	100.0%	72.0%	31.0%	41.0%	42.0%	42.0%	42.0%	42.0%	42.0%	100
depth 4	100.0%	77.0%	42.0%	46.0%	46.0%	47.0%	48.0%	48.0%	48.0%	100
depth 5	100.0%	75.0%	37.0%	43.0%	44.0%	45.0%	45.0%	45.0%	45.0%	100

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

Target 1 of 400

Only with predictions

n5-00045

4 stepsConvergentHas Acceptable Routes

SMILES

OC(COc1cccc(-c2ccc3ncn(Cc4ccccc4)c3c2)c1)CN1CCc2ccccc2C1

InChiKey

QRPLRPXUJNDKKA-UHFFFAOYSA-N

Prediction Route

Rank 1 • Length: 4 steps • Linear

View:

Tier-0 validSolv-0[n5-stock] fail

Prediction:

in stock

legend:in stockavailable molecule