Molecule card · MolClass #80497
JP 00451
JP 00451: 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
- JP 00451Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80497
- InChIKey
- ZJOATHLJOLIESV-UHFFFAOYSA-N
- Canonical SMILES
- O=C3OC(Nc1ccccc1SCc2ccccc2Cl)c4ccccc34
- Standard InChI
- InChI=1S/C21H16ClNO2S/c22-17-10-4-1-7-14(17)13-26-19-12-6-5-11-18(19)23-20-15-8-2-3-9-16(15)21(24)25-20/h1-12,20,23H,13H2
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1Nc3ccccc3SCc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.153
- 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
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
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
- 33.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
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
- 32.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JP 00451