Molecule card · MolClass #47252
17509816
17509816: 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
- 17509816Mitochondrial Fusion · compound_name
- MolClass ID
- 47252
- InChIKey
- NPIYXTHDYBKUPB-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(c(nn2(CCCC(=O)Nc1ccc(cc1Cl)Cl))[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C14H13Cl3N4O3/c1-8-13(17)14(21(23)24)19-20(8)6-2-3-12(22)18-11-5-4-9(15)7-10(11)16/h4-5,7H,2-3,6H2,1H3,(H,18,22)
- Stored Murcko scaffold
- n1cccn1CCC[CH]Nc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.637 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.125
- 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 · 17509816