Molecule card · MolClass #44128
22413930
22413930: 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
- 22413930Mitochondrial Fusion · compound_name
- MolClass ID
- 44128
- InChIKey
- AKGLOEGERQLNQA-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(O)(N(N=1)C(=O)c2nn(C)cc2Br)C(F)(F)F
- Standard InChI
- InChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(15-5)8(19)7-6(11)4-17(2)16-7/h4,20H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CCCN1[CH]c2n[nH]cc2
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.
- 22412279#27771
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 70.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 22413930