Molecule card · MolClass #43052
24780184
24780184: 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
- 24780184Mitochondrial Fusion · compound_name
- MolClass ID
- 43052
- InChIKey
- AQTWXZRATPSAKH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)C(C)N(C)C(=O)CCc3nnc(CCc2ccccc2)o3
- Standard InChI
- InChI=1S/C20H24N4O2S/c1-14-13-27-20(21-14)15(2)24(3)19(25)12-11-18-23-22-17(26-18)10-9-16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3
- Stored Murcko scaffold
- n1nc(oc1CC[CH][N]Cc2nccs2)CCc3ccccc3
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.
- 24798445#41697
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.402
- 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 · 24780184