Molecule card · MolClass #44925
14729937
14729937: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14729937Mitochondrial Fusion · compound_name
- MolClass ID
- 44925
- InChIKey
- QXQYFJRAQNHUBS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c2ccc(cc2[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C16H12ClF3N2O6S/c1-27-12(23)15(13(24)28-2,6-9-7-21-14(17)29-9)10-4-3-8(16(18,19)20)5-11(10)22(25)26/h3-5,7H,6H2,1-2H3
- Stored Murcko scaffold
- n1csc(c1)CCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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.
Mitochondrial Fusion
Dataset #19 · 14729937