Molecule card · MolClass #10351
2539500
2539500: 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
- 2539500HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10351
- InChIKey
- UQGKBVLUHDBVOG-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(S(=O)(=O)c1ccc(cc1)OCC)S(=O)(=O)c2cccs2
- Standard InChI
- InChI=1S/C15H19NO5S3/c1-3-11-16(24(19,20)15-6-5-12-22-15)23(17,18)14-9-7-13(8-10-14)21-4-2/h5-10,12H,3-4,11H2,1-2H3
- Stored Murcko scaffold
- s1cccc1SNSc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.338
- 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 · 2539500