Molecule card · MolClass #44980
14739159
14739159: 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
- 14739159Mitochondrial Fusion · compound_name
- MolClass ID
- 44980
- InChIKey
- VKQDQUKUVXGKRA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n4c(C)c(c3ccc(O)c(CN2CCCCC2)c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C22H25N3O4/c1-15-21(25(27)28)18-10-11-20(26)19(14-23-12-4-3-5-13-23)22(18)24(15)16-6-8-17(29-2)9-7-16/h6-11,26H,3-5,12-14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-n2ccc3cccc(c32)CN4CCCCC4
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
- 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
- 80.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.622
- 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 · 14739159