Molecule card · MolClass #10538
1257512
1257512: 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
- 1257512HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10538
- InChIKey
- DIZFFEFTJSSWJW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2nc(nc(C)c2(c1))N3CCOCC3
- Standard InChI
- InChI=1S/C15H19N3O2/c1-3-20-12-4-5-14-13(10-12)11(2)16-15(17-14)18-6-8-19-9-7-18/h4-5,10H,3,6-9H2,1-2H3
- Stored Murcko scaffold
- n1cc2ccccc2nc1N3CCOCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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 · 1257512