Molecule card · MolClass #49117
24823811
24823811: 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
- 24823811Mitochondrial Fusion · compound_name
- MolClass ID
- 49117
- InChIKey
- LXNKWNGAHITINV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNc3c(nn(c2cccc(c2)Cl)[n+]3([O-]))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H14ClN5O3/c1-11-5-7-12(8-6-11)10-18-15-16(22(24)25)19-20(21(15)23)14-4-2-3-13(17)9-14/h2-9,18H,10H2,1H3
- Stored Murcko scaffold
- n1cc(NCc2ccccc2)[nH+]n1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.874
- 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 · 24823811