Molecule card · MolClass #81269
S 10385
S 10385: 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 10385Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81269
- InChIKey
- BDGBXVVNYXIGQT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccccc1SC(C[N+](=O)[O-])c2c(F)cccc2Cl
- Standard InChI
- InChI=1S/C14H12ClFN2O2S/c15-9-4-3-5-10(16)14(9)13(8-18(19)20)21-12-7-2-1-6-11(12)17/h1-7,13H,8,17H2
- Stored Murcko scaffold
- S(c1ccccc1)Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.017
- 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
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 53.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
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
- 44.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.5%
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
- 27.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 10385