Molecule card · MolClass #28452
14728986
14728986: 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
- 14728986Antifungal Pump Inhibitors · compound_name14728986Mitochondrial Fusion · compound_name
- MolClass ID
- 28452
- InChIKey
- IHXZWSYYHUGPCZ-QGMBQPNBSA-N
- Canonical SMILES
- CC(=NOc1cccc(F)n1)c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H9Cl2FN2O/c1-8(10-6-5-9(14)7-11(10)15)18-19-13-4-2-3-12(16)17-13/h2-7H,1H3/b18-8+
- Stored Murcko scaffold
- N(Oc1ncccc1)=Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.128 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.273
- 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 · 14728986
Mitochondrial Fusion
Dataset #19 · 14728986