Molecule card · MolClass #28425
17411248
17411248: 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
- 17411248Antifungal Pump Inhibitors · compound_name17411248Mitochondrial Fusion · compound_name
- MolClass ID
- 28425
- InChIKey
- HYAKUPWZFHYHNE-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccccc1)c2ccnn2S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C17H16N2O3S/c1-14(22-15-8-4-2-5-9-15)17-12-13-18-19(17)23(20,21)16-10-6-3-7-11-16/h2-14H,1H3
- Stored Murcko scaffold
- n1ccc(n1Sc2ccccc2)COc3ccccc3
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.
- 17411199#43894
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.805
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17411248
Mitochondrial Fusion
Dataset #19 · 17411248