Molecule card · MolClass #48614
4252050
4252050: 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
- 4252050Mitochondrial Fusion · compound_name
- MolClass ID
- 48614
- InChIKey
- CNIUQKDRGHPCEU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3CC(n4nc(C(=O)N(C)Cc2cn(C)nc2(C))c(c4(N3))Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C22H24ClF3N6O2/c1-12-14(11-31(3)28-12)10-30(2)21(33)19-18(23)20-27-16(13-5-7-15(34-4)8-6-13)9-17(22(24,25)26)32(20)29-19/h5-8,11,16-17,27H,9-10H2,1-4H3
- Stored Murcko scaffold
- n1cc(c[nH]1)C[N][CH]c2nn3c(c2)NC(c4ccccc4)CC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 496.914 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.87
- 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 · 4252050