Molecule card · MolClass #81250
S 05784
S 05784: 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 05784Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81250
- InChIKey
- ZNKMEDRTTCAOSU-UHFFFAOYSA-N
- Canonical SMILES
- c1coc(c1)CNC(Nc2ccc(cc2)Oc3ccc(cc3)Cl)=S
- Standard InChI
- InChI=1S/C18H15ClN2O2S/c19-13-3-7-15(8-4-13)23-16-9-5-14(6-10-16)21-18(24)20-12-17-2-1-11-22-17/h1-11H,12H2,(H2,20,21,24)
- Stored Murcko scaffold
- o1cccc1CN[CH]Nc2ccc(Oc3ccccc3)cc2
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.
- 24787531#49684
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.844 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.201
- 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
- 93.2%
- Applicability domain
- In domain
- Scaffold similarity
- 77.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 75.5%
- 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
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
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
- 27.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 05784