Molecule card · MolClass #30416
14728195
14728195: 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
- 14728195Antifungal Pump Inhibitors · compound_name14728195Mitochondrial Fusion · compound_name
- MolClass ID
- 30416
- InChIKey
- UBZYWMUEMJAFOX-JCMHNJIXSA-N
- Canonical SMILES
- CCC(=NNc1ccccc1Cl)c2cnnc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C18H16ClN5/c1-2-15(22-23-16-11-7-6-10-14(16)19)17-12-20-24-18(21-17)13-8-4-3-5-9-13/h3-12,23H,2H2,1H3/b22-15-
- Stored Murcko scaffold
- n1nc(nc(c1)C=NNc2ccccc2)-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.
- 14728229#45353
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 63.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.392
- 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 · 14728195
Mitochondrial Fusion
Dataset #19 · 14728195