Molecule card · MolClass #50789
17433192
17433192: 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
- 17433192Mitochondrial Fusion · compound_name
- MolClass ID
- 50789
- InChIKey
- AYQQGYIYYGFQGA-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c(N)c1c(cc(nc1s2)C3CC3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C17H12ClN3S/c18-11-5-3-9(4-6-11)12-7-13(10-1-2-10)21-17-15(12)16(20)14(8-19)22-17/h3-7,10H,1-2,20H2
- Stored Murcko scaffold
- n1c2sccc2c(cc1C3CC3)-c4ccccc4
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.
- 1513739#13405
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.817 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 17433192