Molecule card · MolClass #29256
49674723
49674723: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49674723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29256
- InChIKey
- DUKCBBYKIZRDNV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CN(C(=O)N1)S(=O)(=O)OCC(Cl)(Cl)Cl)
- Standard InChI
- InChI=1S/C7H11Cl3N2O4S/c1-6(2)3-12(5(13)11-6)17(14,15)16-4-7(8,9)10/h3-4H2,1-2H3,(H,11,13)
- Stored Murcko scaffold
- [N]1[CH]NCC1
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.
- 3844-63-1#6458
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.917
- 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 · 49674723