Molecule card · MolClass #43409
24837588
24837588: 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
- 24837588Mitochondrial Fusion · compound_name
- MolClass ID
- 43409
- InChIKey
- AFUKJCFGWHGPQK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1cccc(c1)[N+](=O)[O-])Sc2cccc[n+]2([O-])
- Standard InChI
- InChI=1S/C14H13N3O4S/c1-10(22-13-7-2-3-8-16(13)19)14(18)15-11-5-4-6-12(9-11)17(20)21/h2-10H,1H3,(H,15,18)
- Stored Murcko scaffold
- S(c1cccc[nH+]1)C[CH]Nc2ccccc2
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
- 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
- 124.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.824
- 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 · 24837588