Molecule card · MolClass #31160
49677688
49677688: 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
- 49677688Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31160
- InChIKey
- APIPKENAMYKHJZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)C=1CCC(=O)N(N=1)c2c(F)c(F)cc(F)c2(F)
- Standard InChI
- InChI=1S/C14H11F4N3O2/c1-2-5-19-14(23)9-3-4-10(22)21(20-9)13-11(17)7(15)6-8(16)12(13)18/h2,6H,1,3-5H2,(H,19,23)
- Stored Murcko scaffold
- N1=CCC[CH]N1c2ccccc2
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.
- 49646303#31589
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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.092
- 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 · 49677688