Molecule card · MolClass #10499
1535341
1535341: 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
- 1535341HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10499
- InChIKey
- BHSZYUPWABCLRW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)nc(SCc2cccs2)s3
- Standard InChI
- InChI=1S/C12H9NS3/c1-2-6-11-10(5-1)13-12(16-11)15-8-9-4-3-7-14-9/h1-7H,8H2
- Stored Murcko scaffold
- n1c(sc2ccccc12)SCc3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.813
- 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 · 1535341