Molecule card · MolClass #47069
17517070
17517070: 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
- 17517070Mitochondrial Fusion · compound_name
- MolClass ID
- 47069
- InChIKey
- AIPOBIFTQNGIBF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CC(=O)NCCc1ccc(cc1Cl)Cl)c(C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H16Cl2N4O3/c1-9-15(21(23)24)10(2)20(19-9)8-14(22)18-6-5-11-3-4-12(16)7-13(11)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1cccn1C[CH]NCCc2ccccc2
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
- 371.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.515
- 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 · 17517070