Molecule card · MolClass #36213
24821798
24821798: 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
- 24821798Mitochondrial Fusion · compound_name
- MolClass ID
- 36213
- InChIKey
- WCPQQPXJXCXPCQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cn(nn1)c2nc(C)c3CCCc3(n2)
- Standard InChI
- InChI=1S/C12H13N5O2/c1-7-8-4-3-5-9(8)14-12(13-7)17-6-10(15-16-17)11(18)19-2/h6H,3-5H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)-c2ncc3c(n2)CCC3
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.
- 24821754#28459
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 82.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.574
- 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 · 24821798