Molecule card · MolClass #32981
14741942
14741942: 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
- 14741942Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32981
- InChIKey
- PXXUBVRRVMFFKL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2nc(C)c(Oc1ccc(cc1Cl)Cl)c(O)n2
- Standard InChI
- InChI=1S/C13H11Cl2N3O3/c1-6-11(12(20)18-13(16-6)17-7(2)19)21-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H2,16,17,18,19,20)
- Stored Murcko scaffold
- n1cncc(Oc2ccccc2)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · 14741942