Molecule card · MolClass #80510
KM 02224
KM 02224: 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
- KM 02224Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80510
- InChIKey
- KUKMSTXYWGZWIX-QGOAFFKASA-N
- Canonical SMILES
- N#CC(=Cc1ccccc1Sc2ccc(cc2)Cl)S(=O)(=O)c3ccccn3
- Standard InChI
- InChI=1S/C20H13ClN2O2S2/c21-16-8-10-17(11-9-16)26-19-6-2-1-5-15(19)13-18(14-22)27(24,25)20-7-3-4-12-23-20/h1-13H/b18-13+
- Stored Murcko scaffold
- n1ccccc1SC=Cc2ccccc2Sc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.915 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.6
- 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 · KM 02224