Molecule card · MolClass #41624
22409426
22409426: 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
- 22409426Mitochondrial Fusion · compound_name
- MolClass ID
- 41624
- InChIKey
- XCSJMBMWYAWXFJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)N(Cc1ccccc1)C(C)(C)C)c(n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H23N3O4/c1-14-10-11-16(18(20-14)22(24)25)26-13-17(23)21(19(2,3)4)12-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3
- Stored Murcko scaffold
- n1cccc(OC[CH][N]Cc2ccccc2)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.944
- 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 · 22409426