Molecule card · MolClass #48321
24800103
24800103: 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
- 24800103Mitochondrial Fusion · compound_name
- MolClass ID
- 48321
- InChIKey
- CRVAAOXUTHLZLB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)c3nc(CN(C)C(C)c2ccncn2)c(C)o3
- Standard InChI
- InChI=1S/C20H24N4O3/c1-13(17-8-9-21-12-22-17)24(3)11-18-14(2)27-20(23-18)16-10-15(25-4)6-7-19(16)26-5/h6-10,12-13H,11H2,1-5H3
- Stored Murcko scaffold
- n1cnc(cc1)CNCc2nc(oc2)-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.
- 24798937#46929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.978
- 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 · 24800103