Molecule card · MolClass #43041
4251757
4251757: 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
- 4251757Mitochondrial Fusion · compound_name
- MolClass ID
- 43041
- InChIKey
- TWZLWAYQEBGYCY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2CCN(C2(C))C(=O)c3c(nsc3SC)SC
- Standard InChI
- InChI=1S/C17H21N3O3S4/c1-11-5-7-13(8-6-11)27(22,23)20-10-9-19(12(20)2)16(21)14-15(24-3)18-26-17(14)25-4/h5-8,12H,9-10H2,1-4H3
- Stored Murcko scaffold
- n1scc(c1)[CH]N2CN(Sc3ccccc3)CC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.632 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.253
- 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 · 4251757