Molecule card · MolClass #48200
22404555
22404555: 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
- 22404555Mitochondrial Fusion · compound_name
- MolClass ID
- 48200
- InChIKey
- UGTBVJXQSIYKMY-NCELDCMTSA-N
- Canonical SMILES
- O=C(N=C2c3ccccc3(CN2(c1ccc(F)c(c1)Cl)))c4cccnc4Cl
- Standard InChI
- InChI=1S/C20H12Cl2FN3O/c21-16-10-13(7-8-17(16)23)26-11-12-4-1-2-5-14(12)19(26)25-20(27)15-6-3-9-24-18(15)22/h1-10H,11H2/b25-19+
- Stored Murcko scaffold
- n1cccc(c1)[CH]N=C2c3ccccc3CN2c4ccccc4
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.
- 22408177#48508
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.9
- 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 · 22404555