Molecule card · MolClass #10080
3237584
3237584: 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
- 3237584HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10080
- InChIKey
- NKWAPYGPOASLEV-UHFFFAOYSA-N
- Canonical SMILES
- CCC3Oc1ccc(C)cc1N(Cc2cccc(C)c2)C3(=O)
- Standard InChI
- InChI=1S/C19H21NO2/c1-4-17-19(21)20(12-15-7-5-6-13(2)10-15)16-11-14(3)8-9-18(16)22-17/h5-11,17H,4,12H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2N([CH]C1)Cc3ccccc3
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
- 2
- 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
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.263
- 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 · 3237584