Molecule card · MolClass #9782
6604677
6604677: 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
- 6604677HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9782
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)CC6C(=O)N1CCCC1C7(O)(OC(NC(=O)C3C=C2c5cccc4[nH]cc(CC2N(C)C3)c45)(C(C)C)C(=O)N67)
- Standard InChI
- null
- Stored Murcko scaffold
- O1C([CH]N2C[CH]N3CCCC3C12)N[CH]C4C=C5c6cccc7[nH]cc(c76)CC5NC4
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 00247#130
- Bromocryptine mesylate#1677
- Ergocryptine-alpha#1845
- 24867476#9750
- 103170197#25438
- 855721#25664
- 856021#35597
- 855721#35602
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 118.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 575.7 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.983
- 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 · 6604677