Molecule card · MolClass #10116
3235247
3235247: 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
- 3235247HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10116
- InChIKey
- Not recorded
- Canonical SMILES
- COc3ccc4[nH]cc(CCNc1ccnc(n1)c2ccc(cc2)N(C)C)c4(c3)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)NCCc3c[nH]c4ccccc43
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.232
- 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 · 3235247