Molecule card · MolClass #31692
14732340
14732340: 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
- 14732340Antifungal Pump Inhibitors · compound_name14732340Mitochondrial Fusion · compound_name
- MolClass ID
- 31692
- InChIKey
- ZFYFPUBUMMCUNH-UHFFFAOYSA-N
- Canonical SMILES
- CC=4C=C(C)N(CC(O)Cn2c3ccc(cc3(c1cc(ccc12)Cl))Cl)C(=O)N=4
- Standard InChI
- InChI=1S/C21H19Cl2N3O2/c1-12-7-13(2)25(21(28)24-12)10-16(27)11-26-19-5-3-14(22)8-17(19)18-9-15(23)4-6-20(18)26/h3-9,16,27H,10-11H2,1-2H3
- Stored Murcko scaffold
- N1=CC=CN([CH]1)CCCn2c3ccccc3c4ccccc42
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.
- 14730822#51698
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.297
- 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 · 14732340
Mitochondrial Fusion
Dataset #19 · 14732340