Molecule card · MolClass #27076
14721322
14721322: 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
- 14721322Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27076
- InChIKey
- GKCWCLGDUMXZMK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1N=C(CC)CC1(O)C(F)(F)F
- Standard InChI
- InChI=1S/C9H13F3N2O3/c1-3-6-5-8(16,9(10,11)12)14(13-6)7(15)17-4-2/h16H,3-5H2,1-2H3
- Stored Murcko scaffold
- N=1[N]CCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.418
- 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 · 14721322