Molecule card · MolClass #45563
17509333
17509333: 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
- 17509333Mitochondrial Fusion · compound_name
- MolClass ID
- 45563
- InChIKey
- JSUJTFFPPUMMHW-MDZDMXLPSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1Cl)NN3C=Nc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C17H12ClN3O2/c18-14-7-3-1-5-12(14)9-10-16(22)20-21-11-19-15-8-4-2-6-13(15)17(21)23/h1-11H,(H,20,22)/b10-9+
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)N[CH]C=Cc3ccccc3
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.
- 17510547#43923
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.75 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.509
- 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 · 17509333