Molecule card · MolClass #40551
862196
862196: 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
- 862196Mitochondrial Fusion · compound_name
- MolClass ID
- 40551
- InChIKey
- LMXYPVUHASODLK-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2nc(C)ccc2(c1noc(C)n1)
- Standard InChI
- InChI=1S/C11H13N3O2/c1-4-15-11-9(6-5-7(2)12-11)10-13-8(3)16-14-10/h5-6H,4H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nocn2
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.
- 14726370#43620
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.516
- 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 · 862196