Molecule card · MolClass #44005
17413117
17413117: 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
- 17413117Mitochondrial Fusion · compound_name
- MolClass ID
- 44005
- InChIKey
- JLAHLIKOBNNHKO-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c4ccc(c5cccc(c3nc1ccccc1n23)c45)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H9N3O3/c22-18-12-8-9-14(21(23)24)10-4-3-5-11(16(10)12)17-19-13-6-1-2-7-15(13)20(17)18/h1-9H
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]c4cccc5cccc(-c13)c54
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.
- 1344235#18048
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.097
- 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 · 17413117