AiZynthFinder MCTS (High)onmkt-cnv-160

Part of the AiZynthFinder algorithm family

Community

2,494

Routes Found

68.8 min

Total Duration

$0.20

Cost

Aug 4, 2026

Executed

Overall Metrics

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

Tier-0 valid	Solv-0[buyables-stock]	Top-1	Top-3	Top-5	Top-10	Top-20	Top-50	Top-100
100.0%	99.4%	20.6%	31.9%	35.6%	38.8%	41.3%	41.3%	41.3%

n = 160 targets

Metrics by Benchmark Stratum

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

Stratum	Tier-0 valid	Solv-0[buyables-stock]	Top-1	Top-3	Top-5	Top-10	Top-20	Top-50	Top-100	n
depth 2	100.0%	100.0%	45.0%	77.5%	80.0%	80.0%	80.0%	80.0%	80.0%	40
depth 3	100.0%	100.0%	20.0%	22.5%	27.5%	37.5%	40.0%	40.0%	40.0%	40
depth 4	100.0%	97.5%	10.0%	20.0%	22.5%	25.0%	27.5%	27.5%	27.5%	40
depth 5	100.0%	100.0%	7.5%	7.5%	12.5%	12.5%	17.5%	17.5%	17.5%	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:

Tier-0 validSolv-0[buyables-stock] pass

Prediction:

Mcule$0.78/g

Mcule$0.94/g

SigmAld$1.0/g

Mcule$0.31/g

LabNet$1.0/g

Mcule$0.87/g

legend:in stockavailable molecule