Molecule card · MolClass #11056
650039
650039: 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
- 650039HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11056
- InChIKey
- GJMNQFIIQKBRGC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2noc(n2)C3CCCN(C3)S(=O)(=O)c4cccc(c4(C))Cl
- Standard InChI
- InChI=1S/C21H22ClN3O4S/c1-14-18(22)9-4-10-19(14)30(26,27)25-11-5-7-16(13-25)21-23-20(24-29-21)15-6-3-8-17(12-15)28-2/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CN(Sc4ccccc4)CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.937 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 650039