Molecule card · MolClass #36882
4250145
4250145: 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
- 4250145Mitochondrial Fusion · compound_name
- MolClass ID
- 36882
- InChIKey
- CBVCQFZKBGCRSQ-UHFFFAOYSA-N
- Canonical SMILES
- OC=3CCCC4=Nc1nc(nn1C(c2cccs2)C=34)SCc5ccccc5(F)
- Standard InChI
- InChI=1S/C20H17FN4OS2/c21-13-6-2-1-5-12(13)11-28-20-23-19-22-14-7-3-8-15(26)17(14)18(25(19)24-20)16-9-4-10-27-16/h1-2,4-6,9-10,18,26H,3,7-8,11H2
- Stored Murcko scaffold
- n1c(nn2c1N=C3C(=CCCC3)C2c4sccc4)SCc5ccccc5
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.
- 4244011#36243
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.213
- 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 · 4250145