Molecule card · MolClass #50425
17512580
17512580: 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
- 17512580Mitochondrial Fusion · compound_name
- MolClass ID
- 50425
- InChIKey
- NLZRIDQQYQHPRR-OPEKNORGSA-N
- Canonical SMILES
- COc3ccc(C=NNc1nc(cc(n1)C(F)(F)F)c2ccc(cc2)Cl)cc3(OC)
- Standard InChI
- InChI=1S/C20H16ClF3N4O2/c1-29-16-8-3-12(9-17(16)30-2)11-25-28-19-26-15(10-18(27-19)20(22,23)24)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,26,27,28)/b25-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nccc(n2)-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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.816 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.003
- 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 · 17512580