Molecule card · MolClass #40496
17403509
17403509: 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
- 17403509Mitochondrial Fusion · compound_name
- MolClass ID
- 40496
- InChIKey
- IIWIPLGHHRKVMX-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(c(c1)C2Nc4cccc3cccc(N2)c34)Cl
- Standard InChI
- InChI=1S/C17H12ClN3O2/c18-13-8-7-11(21(22)23)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-20H
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3cccc4cccc(N2)c43
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.75 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.834
- 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 · 17403509