Molecule card · MolClass #50452
17512614
17512614: 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
- 17512614Mitochondrial Fusion · compound_name
- MolClass ID
- 50452
- InChIKey
- NNIHUDSQNQLACM-SVSXJNCISA-N
- Canonical SMILES
- CC(C=Nn1c(nnc1S)c2ccco2)=Cc3ccccc3
- Standard InChI
- InChI=1S/C16H14N4OS/c1-12(10-13-6-3-2-4-7-13)11-17-20-15(18-19-16(20)22)14-8-5-9-21-14/h2-11H,1H3,(H,19,22)/b12-10+,17-11+
- Stored Murcko scaffold
- n1nc(-c2occc2)n(N=CC=Cc3ccccc3)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
- 310.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.471
- 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 · 17512614