Molecule card · MolClass #46052
17387943
17387943: 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
- 17387943Mitochondrial Fusion · compound_name
- MolClass ID
- 46052
- InChIKey
- ILWHQLJJQQWAGD-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(c(n1)C(=O)Nc2ccc(cn2)Br)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H8BrN5O3/c1-15-5-7(16(18)19)9(14-15)10(17)13-8-3-2-6(11)4-12-8/h2-5H,1H3,(H,12,13,17)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2n[nH]cc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.106 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.977
- 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 · 17387943