Molecule card · MolClass #10196
3233124
3233124: 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
- 3233124HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10196
- InChIKey
- CKYQXKPGIVYDMV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CCC2(CC1)(CCN(CC2)c3ccc(cc3)c4ccccc4)
- Standard InChI
- InChI=1S/C23H28N2O/c1-19(26)24-15-11-23(12-16-24)13-17-25(18-14-23)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10H,11-18H2,1H3
- Stored Murcko scaffold
- [N]1CCC2(CC1)CCN(c3ccc(cc3)-c4ccccc4)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.149
- 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 · 3233124