Molecule card · MolClass #31218
14738091
14738091: 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
- 14738091Antifungal Pump Inhibitors · compound_name14738091Mitochondrial Fusion · compound_name
- MolClass ID
- 31218
- InChIKey
- CWNFJWOWSFHTRP-ZRDIBKRKSA-N
- Canonical SMILES
- O=[N+]([O-])C(=C(Nc1ccc(F)cc1)n2cncn2)C(=C(Cl)Cl)Cl
- Standard InChI
- InChI=1S/C12H7Cl3FN5O2/c13-9(11(14)15)10(21(22)23)12(20-6-17-5-18-20)19-8-3-1-7(16)2-4-8/h1-6,19H/b12-10+
- Stored Murcko scaffold
- n1cnn(c1)[CH]Nc2ccccc2
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.
- 14738090#39342
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 85.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.075
- 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 · 14738091
Mitochondrial Fusion
Dataset #19 · 14738091