Molecule card · MolClass #9895
5329275
5329275: 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
- 5329275HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9895
- InChIKey
- Not recorded
- Canonical SMILES
- N#CC(=Cc1c[nH]c2ccccc12)C(=O)c3ccc(O)c(O)c3
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)[CH]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.
- LOPAC 01256#1096
- 5329275#9567
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.909
- 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.
HSP90 PPI Inhibition
Dataset #9 · 5329275