Molecule card · MolClass #10159
3234233
3234233: 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
- 3234233HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10159
- InChIKey
- RGLDLMWZYIGFBY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc(CNc1ccnc(n1)c2ccoc2)c3
- Standard InChI
- InChI=1S/C16H15N3O/c1-12-3-2-4-13(9-12)10-18-15-5-7-17-16(19-15)14-6-8-20-11-14/h2-9,11H,10H2,1H3,(H,17,18,19)
- Stored Murcko scaffold
- n1ccc(nc1-c2cocc2)NCc3ccccc3
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.
- 3234792#10132
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.884
- 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 · 3234233