Molecule card · MolClass #10195
3233202
3233202: 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
- 3233202HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10195
- InChIKey
- IRFSPNKZYVIMOZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccco1)c2ccnc(n2)c3ccoc3
- Standard InChI
- InChI=1S/C14H13N3O2/c1-17(9-12-3-2-7-19-12)13-4-6-15-14(16-13)11-5-8-18-10-11/h2-8,10H,9H2,1H3
- Stored Murcko scaffold
- n1ccc(nc1-c2cocc2)NCc3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.707
- 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 · 3233202