Molecule card · MolClass #10181
3234287
3234287: 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
- 3234287HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10181
- InChIKey
- PKKNRNYVAFOTTD-UHFFFAOYSA-N
- Canonical SMILES
- COCCN3C(=O)C(CCc1ccccc1)=Nc2cnc(nc23)OCc4ccccc4
- Standard InChI
- InChI=1S/C24H24N4O3/c1-30-15-14-28-22-21(16-25-24(27-22)31-17-19-10-6-3-7-11-19)26-20(23(28)29)13-12-18-8-4-2-5-9-18/h2-11,16H,12-15,17H2,1H3
- Stored Murcko scaffold
- n1cc2nc(cnc2nc1OCc3ccccc3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.004
- 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 · 3234287