Molecule card · MolClass #45557
24811597
24811597: 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
- 24811597Mitochondrial Fusion · compound_name
- MolClass ID
- 45557
- InChIKey
- ASILWLLUNZJGGU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2ccccc2(NC(=O)CCCn1cc(cn1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H18N4O4/c1-2-23-14-7-4-3-6-13(14)17-15(20)8-5-9-18-11-12(10-16-18)19(21)22/h3-4,6-7,10-11H,2,5,8-9H2,1H3,(H,17,20)
- Stored Murcko scaffold
- n1cccn1CCC[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.406
- 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 · 24811597