Molecule card · MolClass #36600
14733726
14733726: 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
- 14733726Mitochondrial Fusion · compound_name
- MolClass ID
- 36600
- InChIKey
- KGISTPCBSYXKIQ-FYWRMAATSA-N
- Canonical SMILES
- CCCCCOC(O)=C3C(C)=Nc1ncnn1C3(c2cccs2)
- Standard InChI
- InChI=1S/C16H20N4O2S/c1-3-4-5-8-22-15(21)13-11(2)19-16-17-10-18-20(16)14(13)12-7-6-9-23-12/h6-7,9-10,14,21H,3-5,8H2,1-2H3/b15-13+
- Stored Murcko scaffold
- n1cnn2c1N=C[CH]C2c3sccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.823
- 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 · 14733726