Molecule card · MolClass #45450
24808958
24808958: 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
- 24808958Mitochondrial Fusion · compound_name
- MolClass ID
- 45450
- InChIKey
- AHLYTMDXGMOPHH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)OCCC[n+]2cccc(c2)C(=O)[O-]
- Standard InChI
- InChI=1S/C17H18N2O4/c1-13(20)18-15-5-7-16(8-6-15)23-11-3-10-19-9-2-4-14(12-19)17(21)22/h2,4-9,12H,3,10-11H2,1H3,(H-,18,20,21,22)
- Stored Murcko scaffold
- O(c1ccccc1)CCC[n+]2ccccc2
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.
- 24820443#47197
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.714
- 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 · 24808958