Molecule card · MolClass #80657
S 02362
S 02362: 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
- S 02362Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80657
- InChIKey
- XXYPDVRSHFSOFF-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)C3CC(=Nc2ccccc2S3)c4ccccc4
- Standard InChI
- InChI=1S/C21H16N2O2S/c24-23(25)17-10-6-9-16(13-17)21-14-19(15-7-2-1-3-8-15)22-18-11-4-5-12-20(18)26-21/h1-13,21H,14H2
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)CC1c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.126
- 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
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 62.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 84.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 78.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
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
- 26.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 02362