Molecule card · MolClass #36621
24816412
24816412: 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
- 24816412Mitochondrial Fusion · compound_name
- MolClass ID
- 36621
- InChIKey
- UACJZQFAVIVPHR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)CSC2=NN=C(C)C(=O)N2(N)
- Standard InChI
- InChI=1S/C13H16N4OS/c1-8-4-5-9(2)11(6-8)7-19-13-16-15-10(3)12(18)17(13)14/h4-6H,7,14H2,1-3H3
- Stored Murcko scaffold
- n1nc(ncc1)SCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.694
- 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 · 24816412