Molecule card · MolClass #31758
14718843
14718843: 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
- 14718843Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31758
- InChIKey
- HPYQBSCEKLRZLZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nonc1(NC(C)=O)
- Standard InChI
- InChI=1S/C7H9N3O4/c1-3-13-7(12)5-6(8-4(2)11)10-14-9-5/h3H2,1-2H3,(H,8,10,11)
- Stored Murcko scaffold
- n1oncc1
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.
- 22412667#26202
- 7974003#29286
- 859289#36705
- CS(=O)(=O)NCCNC(=O)c1nonc1N#150931
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.289
- 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 · 14718843