Molecule card · MolClass #50446
17512854
17512854: 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
- 17512854Mitochondrial Fusion · compound_name
- MolClass ID
- 50446
- InChIKey
- KZFXDCIAPZVLPN-SLCIPMMZSA-N
- Canonical SMILES
- CC(C=Nn1c(nnc1S)c2ccc(cc2)Cl)=Cc3ccco3
- Standard InChI
- InChI=1S/C16H13ClN4OS/c1-11(9-14-3-2-8-22-14)10-18-21-15(19-20-16(21)23)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,20,23)/b11-9+,18-10+
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(N=CC=Cc3occc3)c1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.093
- 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 · 17512854