Molecule card · MolClass #80580
RDR 00803
RDR 00803: 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 00803Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80580
- InChIKey
- MZVWNSPJIZHZPA-GZTJUZNOSA-N
- Canonical SMILES
- CC(NC(NN=Cc1ccccc1(O))=S)c2ccccc2
- Standard InChI
- InChI=1S/C16H17N3OS/c1-12(13-7-3-2-4-8-13)18-16(21)19-17-11-14-9-5-6-10-15(14)20/h2-12,20H,1H3,(H2,18,19,21)/b17-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]NCc2ccccc2
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.
- 24837589#49028
- 24836824#49332
- 24827732#49350
- 22403682#50174
- 17403588#51190
- RDR 00802#60515
- CC(NC(=S)NN=Cc1ccccc1O)c1ccccc1#150840
- CC(NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1#151821
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.628
- 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 00803