Molecule card · MolClass #47302
24821652
24821652: 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
- 24821652Mitochondrial Fusion · compound_name
- MolClass ID
- 47302
- InChIKey
- AGRSGLIYEAHZQE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(Cc1ccccc1)c3ccnc2ncnn23
- Standard InChI
- InChI=1S/C16H16N4O2/c1-2-22-15(21)13(10-12-6-4-3-5-7-12)14-8-9-17-16-18-11-19-20(14)16/h3-9,11,13H,2,10H2,1H3
- Stored Murcko scaffold
- n1cnn2c1nccc2CCc3ccccc3
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.
- 24821613#29568
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.601
- 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 · 24821652