Molecule card · MolClass #46929
24798937
24798937: 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
- 24798937Mitochondrial Fusion · compound_name
- MolClass ID
- 46929
- InChIKey
- MISZQUXHEZZVBD-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(F))c3nc(CN(C)C(C)c2ccncn2)c(C)o3
- Standard InChI
- InChI=1S/C19H21FN4O2/c1-12(16-7-8-21-11-22-16)24(3)10-17-13(2)26-19(23-17)14-5-6-15(20)18(9-14)25-4/h5-9,11-12H,10H2,1-4H3
- 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.
- 24800103#48321
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.224
- 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 · 24798937