Molecule card · MolClass #39727
856487
856487: 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
- 856487Mitochondrial Fusion · compound_name
- MolClass ID
- 39727
- InChIKey
- UBIAVKDDKVKPDS-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c(O)nc1cc(cnc12)Cl
- Standard InChI
- InChI=1S/C7H6ClN3O/c1-11-6-5(10-7(11)12)2-4(8)3-9-6/h2-3H,1H3,(H,10,12)
- Stored Murcko scaffold
- n1cccc2nc[nH]c12
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.
- 17513330#27558
- 860270#32001
- CCOC(=O)CSc1nc2cc(cnc2n1C)C(F)(F)F#154967
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.595 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.805
- 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 · 856487