Molecule card · MolClass #80303
AW 00594
AW 00594: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- AW 00594Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80303
- InChIKey
- PCUDURVTMZYQGZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cccc1Cl)NC(N2CCCN(CC2)c4nc3ccc(cc3s4)Cl)=S
- Standard InChI
- InChI=1S/C20H20Cl2N4S2/c1-13-15(22)4-2-5-16(13)23-19(27)25-8-3-9-26(11-10-25)20-24-17-7-6-14(21)12-18(17)28-20/h2,4-7,12H,3,8-11H2,1H3,(H,23,27)
- Stored Murcko scaffold
- n1c2ccccc2sc1N3CCN([CH]Nc4ccccc4)CCC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.042
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 98.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 62.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 50.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 73.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00594