Molecule card · MolClass #36865
24833379
24833379: 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
- 24833379Mitochondrial Fusion · compound_name
- MolClass ID
- 36865
- InChIKey
- KKUHGIRBJQHDOE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nn(cc1(O))c2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C16H14N2O3/c1-2-21-16(20)15-14(19)10-18(17-15)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,19H,2H2,1H3
- Stored Murcko scaffold
- n1cccn1-c2ccc3ccccc3c2
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.
- 24840724#32357
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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 · 24833379