Molecule card · MolClass #46643
17413738
17413738: 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
- 17413738Mitochondrial Fusion · compound_name
- MolClass ID
- 46643
- InChIKey
- JAHPIBOZBLLANL-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(c(n1)C(=O)Nc2cc(cc(c2)[N+](=O)[O-])Oc3cccnc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H12N6O6/c1-20-9-14(22(26)27)15(19-20)16(23)18-10-5-11(21(24)25)7-13(6-10)28-12-3-2-4-17-8-12/h2-9H,1H3,(H,18,23)
- Stored Murcko scaffold
- n1cccc(Oc2cccc(c2)N[CH]c3n[nH]cc3)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.824
- 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 · 17413738