Molecule card · MolClass #42447
24804898
24804898: 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
- 24804898Mitochondrial Fusion · compound_name
- MolClass ID
- 42447
- InChIKey
- XEAAFFRLYDYWEL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN3N=Nc2c(cnn2(c1ccccc1))C3(=O)
- Standard InChI
- InChI=1S/C13H11N5O3/c1-21-11(19)8-17-13(20)10-7-14-18(12(10)15-16-17)9-5-3-2-4-6-9/h2-7H,8H2,1H3
- Stored Murcko scaffold
- n1ncc2cnn(c2n1)-c3ccccc3
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.
- 14725860#29644
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.388
- 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 · 24804898