Molecule card · MolClass #45220
4245248
4245248: 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
- 4245248Mitochondrial Fusion · compound_name
- MolClass ID
- 45220
- InChIKey
- TXTQWAFODJRQKM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))C(=O)Nc2c3CS(=O)(=O)Cc3(nn2C(C)(C)C)
- Standard InChI
- InChI=1S/C18H23N3O3S/c1-11-6-7-13(8-12(11)2)17(22)19-16-14-9-25(23,24)10-15(14)20-21(16)18(3,4)5/h6-8H,9-10H2,1-5H3,(H,19,22)
- Stored Murcko scaffold
- n1[nH]c(N[CH]c2ccccc2)c3c1CSC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.08
- 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 · 4245248