Molecule card · MolClass #48408
24814479
24814479: 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
- 24814479Mitochondrial Fusion · compound_name
- MolClass ID
- 48408
- InChIKey
- GHNYZNHKSLDUON-YDZHTSKRSA-N
- Canonical SMILES
- COc1cc(ccc1(O))c4nc2ccccn2c4(N=Cc3ccc(F)cc3)
- Standard InChI
- InChI=1S/C21H16FN3O2/c1-27-18-12-15(7-10-17(18)26)20-21(25-11-3-2-4-19(25)24-20)23-13-14-5-8-16(22)9-6-14/h2-13,26H,1H3/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2c(nc3ccccn32)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.088
- 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 · 24814479