Molecule card · MolClass #10528
1282336
1282336: 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
- 1282336HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10528
- InChIKey
- WFKGXBACIBJEDN-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(Br)s1)N2CCc3ccccc3(C2)
- Standard InChI
- InChI=1S/C13H12BrNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
- Stored Murcko scaffold
- s1cccc1SN2Cc3ccccc3CC2
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.
- 47195534#34487
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.151
- 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 · 1282336