Molecule card · MolClass #9764
6604995
6604995: 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
- 6604995HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9764
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)C(CC(=O)NC2CCNCC2(C(=O)NC(Cc1ccccc1)CC(=O)NC(CCC(O)=O)CC(O)=O))NC(=O)CC(Cc3c[nH]c4ccccc34)NC(=O)C5CCCCC5(N)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)CCN[CH]C2CNCCC2N[CH]CCN[CH]CC(N[CH]C3CCCCC3)Cc4c[nH]c5ccccc54
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 16
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 10
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 28
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 273.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 887.077 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.888
- 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 · 6604995