Molecule card · MolClass #45127
24823368
24823368: 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
- 24823368Mitochondrial Fusion · compound_name
- MolClass ID
- 45127
- InChIKey
- NBGQYJMBCSSFDL-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc2cccc3C=C(C(=O)Nc1ccc(cc1)CC(=O)O)C(=O)Oc23
- Standard InChI
- InChI=1S/C21H17NO5/c1-2-4-14-5-3-6-15-12-17(21(26)27-19(14)15)20(25)22-16-9-7-13(8-10-16)11-18(23)24/h2-3,5-10,12H,1,4,11H2,(H,22,25)(H,23,24)
- Stored Murcko scaffold
- O1[CH]C([CH]Nc2ccccc2)=Cc3ccccc13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.172
- 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 · 24823368