Molecule card · MolClass #46076
24818049
24818049: 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
- 24818049Mitochondrial Fusion · compound_name
- MolClass ID
- 46076
- InChIKey
- KPKOQVHYBPOHMC-UHFFFAOYSA-N
- Canonical SMILES
- c3cnc4nc(c1ccc2OCOc2(c1))c(n4(c3))Br
- Standard InChI
- InChI=1S/C13H8BrN3O2/c14-12-11(16-13-15-4-1-5-17(12)13)8-2-3-9-10(6-8)19-7-18-9/h1-6H,7H2
- Stored Murcko scaffold
- n1cccn2cc(nc12)-c3ccc4OCOc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.208
- 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 · 24818049