Molecule card · MolClass #50160
22404467
22404467: 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
- 22404467Mitochondrial Fusion · compound_name
- MolClass ID
- 50160
- InChIKey
- ITAUVHRNEHROPH-KNTRCKAVSA-N
- Canonical SMILES
- O=C(c1ccccn1)N4N=C2C(CCCC2C4(c3ccc(F)cc3))=Cc5ccc(F)cc5
- Standard InChI
- InChI=1S/C26H21F2N3O/c27-20-11-7-17(8-12-20)16-19-4-3-5-22-24(19)30-31(26(32)23-6-1-2-15-29-23)25(22)18-9-13-21(28)14-10-18/h1-2,6-16,22,25H,3-5H2/b19-16+
- Stored Murcko scaffold
- n1ccccc1[CH]N2N=C3C(=Cc4ccccc4)CCCC3C2c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.531
- 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 · 22404467