Molecule card · MolClass #45157
24792029
24792029: 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
- 24792029Mitochondrial Fusion · compound_name
- MolClass ID
- 45157
- InChIKey
- DMSLJFDRSFTHFP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)CNC=2c3ccccc3(OC(=O)C=2[N+](=O)[O-])
- Standard InChI
- InChI=1S/C19H18N2O4/c1-12(2)14-9-7-13(8-10-14)11-20-17-15-5-3-4-6-16(15)25-19(22)18(17)21(23)24/h3-10,12,20H,11H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C(NCc2ccccc2)c3ccccc13
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.
- 4255236#39258
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
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.935
- 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 · 24792029