Molecule card · MolClass #50081
22406277
22406277: 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
- 22406277Mitochondrial Fusion · compound_name
- MolClass ID
- 50081
- InChIKey
- ZRJKNTBHBCEVCK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=CC(C)(Nc2nc(nn23)C(F)(F)F)c4ccc(C)cc4
- Standard InChI
- InChI=1S/C21H19F3N4/c1-13-4-8-15(9-5-13)17-12-20(3,16-10-6-14(2)7-11-16)26-19-25-18(21(22,23)24)27-28(17)19/h4-12H,1-3H3,(H,25,26,27)
- Stored Murcko scaffold
- n1cnn2c1NC(C=C2c3ccccc3)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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.35
- 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 · 22406277