Molecule card · MolClass #10452
2082098
2082098: 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
- 2082098HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10452
- InChIKey
- XSYLVTQRXJCUTP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(s1)S(=O)(=O)Nc3cccc2ncccc23
- Standard InChI
- InChI=1S/C14H12N2O2S2/c1-10-7-8-14(19-10)20(17,18)16-13-6-2-5-12-11(13)4-3-9-15-12/h2-9,16H,1H3
- Stored Murcko scaffold
- n1cccc2c1cccc2NSc3sccc3
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.
- 2082094#10453
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.731
- 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 · 2082098