Molecule card · MolClass #9973
3245697
3245697: 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
- 3245697HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9973
- InChIKey
- CUVDHHGXPUUDMP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3OCC(=O)N(CCC(=O)NCc1ccccn1)c3(c2)
- Standard InChI
- InChI=1S/C18H19N3O3/c1-13-5-6-16-15(10-13)21(18(23)12-24-16)9-7-17(22)20-11-14-4-2-3-8-19-14/h2-6,8,10H,7,9,11-12H2,1H3,(H,20,22)
- Stored Murcko scaffold
- n1ccccc1CN[CH]CCN2[CH]COc3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.109
- 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 · 3245697