Molecule card · MolClass #32424
24813309
24813309: 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
- 24813309Antifungal Pump Inhibitors · compound_name24813309Mitochondrial Fusion · compound_name
- MolClass ID
- 32424
- InChIKey
- IWPKLAORHNRWCH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C2=NS(=O)(=O)c1ccccc12)N(CC)S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C18H21N3O4S2/c1-4-20(18-16-8-6-7-9-17(16)26(22,23)19-18)21(5-2)27(24,25)15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1sc2ccccc2c1NNSc3ccccc3
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
- 7
- 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
- 103.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.71
- 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 · 24813309
Mitochondrial Fusion
Dataset #19 · 24813309