Molecule card · MolClass #50984
17413027
17413027: 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
- 17413027Mitochondrial Fusion · compound_name
- MolClass ID
- 50984
- InChIKey
- MJWFBVJELFJTHE-UHFFFAOYSA-N
- Canonical SMILES
- CC(CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl)c2ccccc2
- Standard InChI
- InChI=1S/C16H15ClN2O3/c1-11(12-5-3-2-4-6-12)9-16(20)18-13-7-8-14(17)15(10-13)19(21)22/h2-8,10-11H,9H2,1H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.992
- 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 · 17413027