Molecule card · MolClass #43910
24824363
24824363: 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
- 24824363Mitochondrial Fusion · compound_name
- MolClass ID
- 43910
- InChIKey
- VLJLVHOWNLXNQR-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3cc(ccc3(N=C(c1ccc(cc1)[N+](=O)[O-])N2(O)))Br
- Standard InChI
- InChI=1S/C14H8BrN3O4/c15-9-3-6-12-11(7-9)14(19)17(20)13(16-12)8-1-4-10(5-2-8)18(21)22/h1-7,20H
- Stored Murcko scaffold
- n1cc2ccccc2nc1-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.135 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.225
- 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 · 24824363