Molecule card · MolClass #10492
1731558
1731558: 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
- 1731558HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10492
- InChIKey
- KXMZHKSMSJHVKB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc1nnc(o1)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C11H8Cl2N2OS/c1-2-5-17-11-15-14-10(16-11)8-4-3-7(12)6-9(8)13/h2-4,6H,1,5H2
- Stored Murcko scaffold
- n1nc(oc1)-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.238
- 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 · 1731558