Molecule card · MolClass #10395
3239540
3239540: 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
- 3239540HSP90 PPI Inhibition · compound_name4245016Mitochondrial Fusion · compound_name
- MolClass ID
- 10395
- InChIKey
- AGBLCCFQXJWYBS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1noc(C)c1S(=O)(=O)N(CCc2ccccc2)Cc3ccccc3
- Standard InChI
- InChI=1S/C20H22N2O3S/c1-16-20(17(2)25-21-16)26(23,24)22(15-19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18/h3-12H,13-15H2,1-2H3
- Stored Murcko scaffold
- n1occ(SN(Cc2ccccc2)CCc3ccccc3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.782
- 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 · 3239540
Mitochondrial Fusion
Dataset #19 · 4245016