Molecule card · MolClass #45898
842253
842253: 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
- 842253Mitochondrial Fusion · compound_name
- MolClass ID
- 45898
- InChIKey
- LLEAWHJMHQAQJY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCCCC1)c2nc3ncccn3(n2)
- Standard InChI
- InChI=1S/C13H17N5O/c19-12(15-10-6-3-1-2-4-7-10)11-16-13-14-8-5-9-18(13)17-11/h5,8-10H,1-4,6-7H2,(H,15,19)
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]NC3CCCCCC3
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.808
- 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 · 842253