Molecule card · MolClass #50080
22406421
22406421: 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
- 22406421Mitochondrial Fusion · compound_name
- MolClass ID
- 50080
- InChIKey
- HJOPLGGNGKLDRP-XNTDXEJSSA-N
- Canonical SMILES
- O=C(Cn3c(C=Cc1ccccc1)nc2ccccc23)Nc4ccc(F)cc4
- Standard InChI
- InChI=1S/C23H18FN3O/c24-18-11-13-19(14-12-18)25-23(28)16-27-21-9-5-4-8-20(21)26-22(27)15-10-17-6-2-1-3-7-17/h1-15H,16H2,(H,25,28)/b15-10+
- Stored Murcko scaffold
- n1c2ccccc2n(c1C=Cc3ccccc3)C[CH]Nc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.745
- 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 · 22406421