Molecule card · MolClass #40990

843733

843733: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 843733Mitochondrial Fusion · compound_name
MolClass ID: 40990
InChIKey: SWYHBYWDWIYXPS-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)NC(=O)CS(=O)CC(=O)NCC3OCCc2ccccc23
Standard InChI: InChI=1S/C22H26N2O4S/c1-2-16-7-9-18(10-8-16)24-22(26)15-29(27)14-21(25)23-13-20-19-6-4-3-5-17(19)11-12-28-20/h3-10,20H,2,11-15H2,1H3,(H,23,25)(H,24,26)
Stored Murcko scaffold: O1CCc2ccccc2C1CN[CH]CSC[CH]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.

24808865#39666
846377#40283
24809192#40999

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.461; 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 · 843733