Molecule card · MolClass #10736
718532
718532: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 718532HSP90 PPI Inhibition · compound_name7974321Mitochondrial Fusion · compound_name
- MolClass ID
- 10736
- InChIKey
- NYTGEBIBTPOFKY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)Cc3ccco3
- Standard InChI
- InChI=1S/C19H19NO3S/c1-16-9-11-19(12-10-16)24(21,22)20(15-18-8-5-13-23-18)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
- Stored Murcko scaffold
- o1cccc1CN(Sc2ccccc2)Cc3ccccc3
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.
- 1306834#10515
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.664
- 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 · 718532
Mitochondrial Fusion
Dataset #19 · 7974321