Molecule card · MolClass #29597
14733417
14733417: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14733417Antifungal Pump Inhibitors · compound_name14733417Mitochondrial Fusion · compound_name
- MolClass ID
- 29597
- InChIKey
- UBIHKRNMOBGMGQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2(N=C(Nc1ccccc12)C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C13H10F6N2O2/c1-2-23-10(22)11(13(17,18)19)7-5-3-4-6-8(7)20-9(21-11)12(14,15)16/h3-6H,2H2,1H3,(H,20,21)
- Stored Murcko scaffold
- N1=CNc2ccccc2C1
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.
No other molecules currently have this stored scaffold.
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
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.185
- 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 · 14733417
Mitochondrial Fusion
Dataset #19 · 14733417