Molecule card · MolClass #80578
RDR 00184
RDR 00184: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- RDR 00184Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80578
- InChIKey
- MVHMWLMRWSUVPI-ICFOKQHNSA-N
- Canonical SMILES
- Cc1c(cccc1Cl)N=C3N(Cc2ccco2)C(=O)CS3
- Standard InChI
- InChI=1S/C15H13ClN2O2S/c1-10-12(16)5-2-6-13(10)17-15-18(14(19)9-21-15)8-11-4-3-7-20-11/h2-7H,8-9H2,1H3/b17-15-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC[CH]N2Cc3occc3
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
- 3
- 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
- 71.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.796 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.348
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RDR 00184