Molecule card · MolClass #39005
24823853
24823853: 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
- 24823853Mitochondrial Fusion · compound_name
- MolClass ID
- 39005
- InChIKey
- LWYXJEHABKZQKE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(c(nn3(CC(=O)Nc2cccc1nonc12))[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C12H9BrN6O4/c1-6-10(13)12(19(21)22)15-18(6)5-9(20)14-7-3-2-4-8-11(7)17-23-16-8/h2-4H,5H2,1H3,(H,14,20)
- Stored Murcko scaffold
- n1onc2c1cccc2N[CH]Cn3nccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.142 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.191
- 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 · 24823853