Molecule card · MolClass #44829
24825421
24825421: 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
- 24825421Mitochondrial Fusion · compound_name
- MolClass ID
- 44829
- InChIKey
- YUXSRNBQPXVBAN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)c2ccccc2)C(=C(Nc3ccccc3(F))[S-])[n+]4ccccc4
- Standard InChI
- InChI=1S/C26H19FN2OS/c27-22-11-5-6-12-23(22)28-26(31)24(29-17-7-2-8-18-29)25(30)21-15-13-20(14-16-21)19-9-3-1-4-10-19/h1-18H,(H-,28,30,31)
- Stored Murcko scaffold
- c1ccc(cc1)NC=C([CH]c2ccc(cc2)-c3ccccc3)[n+]4ccccc4
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
- 2
- 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
- 32.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.804
- 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 · 24825421