Molecule card · MolClass #46000
24780675
24780675: 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
- 24780675Mitochondrial Fusion · compound_name
- MolClass ID
- 46000
- InChIKey
- KHYYVPJBUIEFJC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2N=C(OC12(CCCC1))c3cccc(c3)Br
- Standard InChI
- InChI=1S/C14H15BrN2O2/c1-10(18)17-14(7-2-3-8-14)19-13(16-17)11-5-4-6-12(15)9-11/h4-6,9H,2-3,7-8H2,1H3
- Stored Murcko scaffold
- N=1[N]C2(OC1c3ccccc3)CCCC2
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.
- 24782098#44122
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.389
- 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 · 24780675