Molecule card · MolClass #44608
4262182
4262182: 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
- 4262182Mitochondrial Fusion · compound_name
- MolClass ID
- 44608
- InChIKey
- CKAMYLGHNSIETJ-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1CCCC(O)=C1C(c2ccncc2)C=3C(=O)Nc4ccc(F)cc4
- Standard InChI
- InChI=1S/C22H20FN3O2/c1-13-19(22(28)26-16-7-5-15(23)6-8-16)20(14-9-11-24-12-10-14)21-17(25-13)3-2-4-18(21)27/h5-12,20,27H,2-4H2,1H3,(H,26,28)
- Stored Murcko scaffold
- n1ccc(cc1)C2C(=CN=C3C2=CCCC3)[CH]Nc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.912
- 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 · 4262182