AiZynthFinder MCTSonmkt-cnv-160-single-gt

Part of the AiZynthFinder algorithm family

Verified

1,794

Routes Found

N/A

Total Duration

N/A

Cost

Dec 1, 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
98.1%	3.1%	4.4%	6.3%	7.5%	8.1%	8.8%	8.8%	8.8%	8.8%	8.8%	8.8%	8.8%

n = 160 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	100.0%	7.5%	12.5%	15.0%	15.0%	15.0%	15.0%	15.0%	15.0%	15.0%	15.0%	15.0%	15.0%	40
3	100.0%	5.0%	5.0%	10.0%	15.0%	15.0%	17.5%	17.5%	17.5%	17.5%	17.5%	17.5%	17.5%	40
4	92.5%	0.0%	0.0%	0.0%	0.0%	2.5%	2.5%	2.5%	2.5%	2.5%	2.5%	2.5%	2.5%	40
5	100.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	0.0%	40

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

Target 1 of 160

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: 3 steps • Convergent

View:

Stock-Terminated

Prediction:

in stock

legend:in stockavailable molecule