Molecule card · MolClass #42824
4245021
4245021: 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
- 4245021Mitochondrial Fusion · compound_name
- MolClass ID
- 42824
- InChIKey
- NDKMBJSOTXTPFB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cn(CC(=O)Nc1ccccc1(C(=O)OCC))nn2
- Standard InChI
- InChI=1S/C16H18N4O5/c1-3-24-15(22)11-7-5-6-8-12(11)17-14(21)10-20-9-13(18-19-20)16(23)25-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,21)
- Stored Murcko scaffold
- n1nn(cc1)C[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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.858
- 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 · 4245021