Molecule card · MolClass #32852
14729826
14729826: 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
- 14729826Antifungal Pump Inhibitors · compound_name14729826Mitochondrial Fusion · compound_name
- MolClass ID
- 32852
- InChIKey
- PZFMXSLDXSLQEY-OOEWDAAOSA-N
- Canonical SMILES
- COC(=O)C=3C=C(NC(=O)c1cccc(c1)C(F)(F)F)C(=O)OC=3(CC=NOCc2cccc(c2Cl)Cl)
- Standard InChI
- InChI=1S/C24H17Cl2F3N2O6/c1-35-22(33)16-11-18(31-21(32)13-4-2-6-15(10-13)24(27,28)29)23(34)37-19(16)8-9-30-36-12-14-5-3-7-17(25)20(14)26/h2-7,9-11H,8,12H2,1H3,(H,31,32)/b30-9+
- Stored Murcko scaffold
- N(OCc1ccccc1)=CCC=2O[CH]C(=CC2)N[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 557.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.565
- 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 · 14729826
Mitochondrial Fusion
Dataset #19 · 14729826