Molecule card · MolClass #10403
2216008
2216008: 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
- 2216008HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10403
- InChIKey
- CVTQYKKWQJBSSM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N(Cc1nc(no1)c2ccc(cc2)Cl)C(=O)CN(C)S(=O)(=O)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C21H22Cl2N4O4S/c1-14(2)27(12-19-24-21(25-31-19)15-4-6-16(22)7-5-15)20(28)13-26(3)32(29,30)18-10-8-17(23)9-11-18/h4-11,14H,12-13H2,1-3H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C[N][CH]CNSc3ccccc3
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
- 104.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.4
- 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 · 2216008