Molecule card · MolClass #9903
5310695
5310695: 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
- 5310695HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9903
- InChIKey
- VOCYURPELGFFFX-ZRDIBKRKSA-N
- Canonical SMILES
- CC(=CC(=O)c1ccccc1)Nc2cccc(O)c2
- Standard InChI
- InChI=1S/C16H15NO2/c1-12(17-14-8-5-9-15(18)11-14)10-16(19)13-6-3-2-4-7-13/h2-11,17-18H,1H3/b12-10+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=CNc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.691
- 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 · 5310695