Molecule card · MolClass #41479
863900
863900: 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
- 863900Mitochondrial Fusion · compound_name
- MolClass ID
- 41479
- InChIKey
- KXXUNUSANFYXBB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c3c(COC(=O)c1ccncc1)nc2ccccc2[n+]3([O-])
- Standard InChI
- InChI=1S/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-6-8-18-9-7-12)19-13-4-2-3-5-15(13)20(16)23/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1ccc([CH]OCc2nc3ccccc3[nH+]c2)cc1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 863900