Molecule card · MolClass #10639
883703
883703: 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
- 883703HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10639
- InChIKey
- REPINKCBIUASOC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1c3nc(Cc2ccc(cc2)Cl)no3
- Standard InChI
- InChI=1S/C16H13ClN2O/c1-11-4-2-3-5-14(11)16-18-15(19-20-16)10-12-6-8-13(17)9-7-12/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.978
- 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 · 883703