Molecule card · MolClass #10072
3237931
3237931: 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
- 3237931HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10072
- InChIKey
- YTHCTJIATAIHBY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCNS(=O)(=O)c1ccc(cc1)Cl)NCc2ccccn2
- Standard InChI
- InChI=1S/C15H16ClN3O3S/c16-12-4-6-14(7-5-12)23(21,22)19-10-8-15(20)18-11-13-3-1-2-9-17-13/h1-7,9,19H,8,10-11H2,(H,18,20)
- Stored Murcko scaffold
- n1ccccc1CN[CH]CCNSc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.825 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.37
- 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 · 3237931