Molecule card · MolClass #10202
3232918
3232918: 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
- 3232918HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10202
- InChIKey
- ASNNYNPOUQSBOP-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CCC2(CC1)(CN(C2)c3cccc(c3)c4ccccc4)
- Standard InChI
- InChI=1S/C21H24N2O/c1-17(24)22-12-10-21(11-13-22)15-23(16-21)20-9-5-8-19(14-20)18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3
- Stored Murcko scaffold
- [N]1CCC2(CN(c3cccc(c3)-c4ccccc4)C2)CC1
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
- 320.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.433
- 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 · 3232918