Molecule card · MolClass #42667
24830183
24830183: 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
- 24830183Mitochondrial Fusion · compound_name
- MolClass ID
- 42667
- InChIKey
- OEJXDKGKLOBZHL-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)C(C)n2nc(C)c(c2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H20N4O3/c1-5-13-6-8-14(9-7-13)17-16(21)12(4)19-11(3)15(20(22)23)10(2)18-19/h6-9,12H,5H2,1-4H3,(H,17,21)
- Stored Murcko scaffold
- n1cccn1C[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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.396
- 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 · 24830183