Molecule card · MolClass #48643
24818172
24818172: 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
- 24818172Mitochondrial Fusion · compound_name
- MolClass ID
- 48643
- InChIKey
- PFAKRWMTYUTCIK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(F))c2nc3c(cnn3(cc2(C)))c4ccccc4
- Standard InChI
- InChI=1S/C20H16FN3O/c1-13-12-24-20(16(11-22-24)14-6-4-3-5-7-14)23-19(13)15-8-9-18(25-2)17(21)10-15/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cc(-c2ccccc2)c3nc(ccn13)-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
- 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
- 39.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.728
- 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 · 24818172