Molecule card · MolClass #35743
22400685
22400685: 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
- 22400685Mitochondrial Fusion · compound_name
- MolClass ID
- 35743
- InChIKey
- ZNUKTHHHPBSRBO-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC3Nc2cc(C)nn2S3
- Standard InChI
- InChI=1S/C13H16N4S/c1-3-10-4-6-11(7-5-10)14-13-15-12-8-9(2)16-17(12)18-13/h4-8,13-15H,3H2,1-2H3
- Stored Murcko scaffold
- n1ccc2NC(Sn12)Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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 · 22400685