Molecule card · MolClass #35636
4264468
4264468: 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
- 4264468Mitochondrial Fusion · compound_name
- MolClass ID
- 35636
- InChIKey
- CTXLCBLNMMSOQQ-UHFFFAOYSA-N
- Canonical SMILES
- OC=3CCCC4=Nc1ncnn1C(c2cccs2)C=34
- Standard InChI
- InChI=1S/C13H12N4OS/c18-9-4-1-3-8-11(9)12(10-5-2-6-19-10)17-13(16-8)14-7-15-17/h2,5-7,12,18H,1,3-4H2
- Stored Murcko scaffold
- n1cnn2c1N=C3C(=CCCC3)C2c4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.541
- 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 · 4264468