Molecule card · MolClass #44618
24784939
24784939: 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
- 24784939Mitochondrial Fusion · compound_name
- MolClass ID
- 44618
- InChIKey
- NEKJTXBBMBJLMI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)Nc1ccc(cc1)OCc2nnc3c4ccccc4(c(C)nn23)
- Standard InChI
- InChI=1S/C21H21N5O2/c1-13(2)21(27)22-15-8-10-16(11-9-15)28-12-19-23-24-20-18-7-5-4-6-17(18)14(3)25-26(19)20/h4-11,13H,12H2,1-3H3,(H,22,27)
- Stored Murcko scaffold
- n1nc(n2ncc3ccccc3c12)COc4ccccc4
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.
- 24791088#43282
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 81.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.961
- 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 · 24784939