Molecule card · MolClass #47820
14742841
14742841: 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
- 14742841Mitochondrial Fusion · compound_name
- MolClass ID
- 47820
- InChIKey
- WDPLPVIMXXWGRF-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)NCCNc2ccc(nn2)Cl
- Standard InChI
- InChI=1S/C12H12ClN5O2/c13-11-5-6-12(17-16-11)15-8-7-14-9-1-3-10(4-2-9)18(19)20/h1-6,14H,7-8H2,(H,15,17)
- Stored Murcko scaffold
- n1nc(ccc1)NCCNc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.709 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.375
- 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 · 14742841