Molecule card · MolClass #26985
14729102
14729102: 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
- 14729102Antifungal Pump Inhibitors · compound_name14729102Mitochondrial Fusion · compound_name
- MolClass ID
- 26985
- InChIKey
- ULJGQGAPJVFAKD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC=NOCc1ccc(cc1Cl)Cl)NOCc2ncc(cc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C16H12Cl3F3N4O3/c17-11-2-1-9(12(18)4-11)6-28-25-8-24-15(27)26-29-7-14-13(19)3-10(5-23-14)16(20,21)22/h1-5,8H,6-7H2,(H2,24,25,26,27)
- Stored Murcko scaffold
- N(OCc1ccccc1)=CN[CH]NOCc2ncccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.646 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.027
- 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 · 14729102
Mitochondrial Fusion
Dataset #19 · 14729102