Molecule card · MolClass #10198
3233119
3233119: 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
- 3233119HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10198
- InChIKey
- SFIIGZLCQWHAEJ-UHFFFAOYSA-N
- Canonical SMILES
- CC3=Nc1cnc(nc1N(CCc2ccccc2)C3(=O))OCc4ccccc4
- Standard InChI
- InChI=1S/C22H20N4O2/c1-16-21(27)26(13-12-17-8-4-2-5-9-17)20-19(24-16)14-23-22(25-20)28-15-18-10-6-3-7-11-18/h2-11,14H,12-13,15H2,1H3
- Stored Murcko scaffold
- N1=C[CH]N(c2nc(ncc12)OCc3ccccc3)CCc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.364
- 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 · 3233119