Molecule card · MolClass #80889
CD 01476
CD 01476: 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
- CD 01476Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80889
- InChIKey
- FDGNWURDHJXDAX-CXUHLZMHSA-N
- Canonical SMILES
- c3ccc(C=NNC(NC2CC1C=CC2(C1))=S)nc3
- Standard InChI
- InChI=1S/C14H16N4S/c19-14(17-13-8-10-4-5-11(13)7-10)18-16-9-12-3-1-2-6-15-12/h1-6,9-11,13H,7-8H2,(H2,17,18,19)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ncccc1)N[CH]NC2CC3C=CC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.835
- 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 · CD 01476