Molecule card · MolClass #10562
1191328
1191328: 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
- 1191328HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10562
- InChIKey
- QAUBSZJYHZZHRQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2C(=O)C(=C(C2(=O))Cl)N3CCN(CC3)Cc4ccccc4
- Standard InChI
- InChI=1S/C22H22ClN3O3/c1-29-18-9-7-17(8-10-18)26-21(27)19(23)20(22(26)28)25-13-11-24(12-14-25)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc(c2)N3CCN(Cc4ccccc4)CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.882 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.531
- 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 · 1191328