Molecule card · MolClass #29990
14733049
14733049: 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
- 14733049Antifungal Pump Inhibitors · compound_name14733049Mitochondrial Fusion · compound_name
- MolClass ID
- 29990
- InChIKey
- FRDXDNIJUZTSFA-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)C(=CN2(Nc1ccc(F)cc1))C(=O)O
- Standard InChI
- InChI=1S/C13H11FN2O3/c1-8-6-12(17)11(13(18)19)7-16(8)15-10-4-2-9(14)3-5-10/h2-7,15H,1H3,(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)NN2C=C[CH]C=C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.095
- 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 · 14733049
Mitochondrial Fusion
Dataset #19 · 14733049