Molecule card · MolClass #38721
24826812
24826812: 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
- 24826812Mitochondrial Fusion · compound_name
- MolClass ID
- 38721
- InChIKey
- NIBYEUDXSSPXDT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)[n+]3c(cn2CCCc23)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C19H18BrN2O/c1-23-17-10-8-16(9-11-17)22-18(13-21-12-2-3-19(21)22)14-4-6-15(20)7-5-14/h4-11,13H,2-3,12H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cn3c([n+]2-c4ccccc4)CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.147
- 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 · 24826812