Molecule card · MolClass #34547
24840413
24840413: 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
- 24840413Antifungal Pump Inhibitors · compound_name3716671Mitochondrial Fusion · compound_name
- MolClass ID
- 34547
- InChIKey
- NKPYARCADGOZKH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)N2CCCCC2)N4C(=O)c3ccccc3S4
- Standard InChI
- InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
- Stored Murcko scaffold
- S(c1cccc(c1)N2Sc3ccccc3[CH]2)N4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.559
- 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 · 24840413
Mitochondrial Fusion
Dataset #19 · 3716671