Molecule card · MolClass #31101
17411347
17411347: 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
- 17411347Antifungal Pump Inhibitors · compound_name17411347Mitochondrial Fusion · compound_name
- MolClass ID
- 31101
- InChIKey
- CRVPYKQWIRPDDN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)n2ccc(n2)c4cnc(c3ccccc3)s4
- Standard InChI
- InChI=1S/C19H15N3O3S2/c1-25-15-7-9-16(10-8-15)27(23,24)22-12-11-17(21-22)18-13-20-19(26-18)14-5-3-2-4-6-14/h2-13H,1H3
- Stored Murcko scaffold
- n1cc(sc1-c2ccccc2)-c3nn(Sc4ccccc4)cc3
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.
- 17410990#43663
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 110.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.187
- 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 · 17411347
Mitochondrial Fusion
Dataset #19 · 17411347