Molecule card · MolClass #37858
22403543
22403543: 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
- 22403543Mitochondrial Fusion · compound_name
- MolClass ID
- 37858
- InChIKey
- JBSAJMNCWWFAEC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC1(N=C(NC1(=O))c2ccccc2)C(F)(F)F
- Standard InChI
- InChI=1S/C12H10F3N3O2/c1-7(19)17-11(12(13,14)15)10(20)16-9(18-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,19)(H,16,18,20)
- Stored Murcko scaffold
- N1=C(N[CH]C1)c2ccccc2
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
- 70.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.414
- 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 · 22403543