Molecule card · MolClass #43923
17510547
17510547: 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
- 17510547Mitochondrial Fusion · compound_name
- MolClass ID
- 43923
- InChIKey
- CKSUDWWNYBWYFE-ZHACJKMWSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)NN3C=Nc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C17H13N3O2/c21-16(11-10-13-6-2-1-3-7-13)19-20-12-18-15-9-5-4-8-14(15)17(20)22/h1-12H,(H,19,21)/b11-10+
- 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.
- 17509333#45563
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
- 291.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.887
- 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 · 17510547