Molecule card · MolClass #80686
S 15318
S 15318: 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
- S 15318Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80686
- InChIKey
- RQPBYKZNFKWZQS-FMQUCBEESA-N
- Canonical SMILES
- COc1ccc(cc1)N=C2N(CCO)N=C(CS2)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C19H21N3O2S/c1-14-3-5-15(6-4-14)18-13-25-19(22(21-18)11-12-23)20-16-7-9-17(24-2)10-8-16/h3-10,23H,11-13H2,1-2H3/b20-19+
- Stored Murcko scaffold
- N=1NC(=Nc2ccccc2)SCC1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.474
- 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 · S 15318