Molecule card · MolClass #37511
17412037
17412037: 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
- 17412037Mitochondrial Fusion · compound_name
- MolClass ID
- 37511
- InChIKey
- JLXHFPKLQFKZJG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1ccc(n1)[N+](=O)[O-])NCc2ccco2
- Standard InChI
- InChI=1S/C10H10N4O4/c15-10(11-6-8-2-1-5-18-8)7-13-4-3-9(12-13)14(16)17/h1-5H,6-7H2,(H,11,15)
- Stored Murcko scaffold
- n1cccn1C[CH]NCc2occc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.393
- 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 · 17412037