Molecule card · MolClass #44007
24821166
24821166: 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
- 24821166Mitochondrial Fusion · compound_name
- MolClass ID
- 44007
- InChIKey
- OCOMBGIZWHRXTL-UHFFFAOYSA-O
- Canonical SMILES
- Cc1ccc[n+](c1)C(C)C(=O)Nc2ccc(cc2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H17N3O3/c1-11-5-4-8-18(10-11)13(3)16(20)17-15-7-6-14(19(21)22)9-12(15)2/h4-10,13H,1-3H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C[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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 24821166