Molecule card · MolClass #11164
376947
376947: 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
- 376947HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11164
- InChIKey
- HEWUHYSMTMXSKM-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(O)c2C(=O)C(=CC(=O)c12)N3CCN(CC3)c4ccccn4
- Standard InChI
- InChI=1S/C19H17N3O4/c23-13-4-5-14(24)18-17(13)15(25)11-12(19(18)26)21-7-9-22(10-8-21)16-3-1-2-6-20-16/h1-6,11,23-24H,7-10H2
- Stored Murcko scaffold
- n1ccccc1N2CCN(c3ccc4ccccc4c3)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.689
- 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 · 376947