Molecule card · MolClass #31667
14741940
14741940: 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
- 14741940Antifungal Pump Inhibitors · compound_name14741940Mitochondrial Fusion · compound_name
- MolClass ID
- 31667
- InChIKey
- RILXNHPVAFJGEU-UHFFFAOYSA-N
- Canonical SMILES
- CON(c1nc(nc(n1)Cl)N(C)C)S(=O)(=O)c2ccccc2Cl
- Standard InChI
- InChI=1S/C12H13Cl2N5O3S/c1-18(2)11-15-10(14)16-12(17-11)19(22-3)23(20,21)9-7-5-4-6-8(9)13/h4-7H,1-3H3
- Stored Murcko scaffold
- n1cnc(nc1)NSc2ccccc2
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
- 6
- 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
- 96.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.258
- 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 · 14741940
Mitochondrial Fusion
Dataset #19 · 14741940