Molecule card · MolClass #10132
3234792
3234792: 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
- 3234792HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10132
- InChIKey
- WPTWWDOXOVKZFO-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CNc1ccnc(n1)c2ccoc2)
- Standard InChI
- InChI=1S/C16H15N3O2/c1-20-14-5-3-2-4-12(14)10-18-15-6-8-17-16(19-15)13-7-9-21-11-13/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.
- 3234233#10159
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.362
- 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 · 3234792