Molecule card · MolClass #81113
PD 00112
PD 00112: 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
- PD 00112Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81113
- InChIKey
- Not recorded
- Canonical SMILES
- N#CC(=Cc1ccc(F)cc1)c3c[nH]c2ccccc23
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2c[nH]c3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.107
- 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 · PD 00112