Molecule card · MolClass #45925
17414062
17414062: 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
- 17414062Mitochondrial Fusion · compound_name
- MolClass ID
- 45925
- InChIKey
- SKFXGBGSVNETSS-VIZOYTHASA-N
- Canonical SMILES
- O=[N+]([O-])c2ccccc2(C=NNc1nccnc1Cl)
- Standard InChI
- InChI=1S/C11H8ClN5O2/c12-10-11(14-6-5-13-10)16-15-7-8-3-1-2-4-9(8)17(18)19/h1-7H,(H,14,16)/b15-7+
- Stored Murcko scaffold
- n1ccnc(c1)NN=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.667 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.168
- 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 · 17414062