Molecule card · MolClass #49571

24823398

24823398: 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: 24823398Mitochondrial Fusion · compound_name
MolClass ID: 49571
InChIKey: YBAOXCLOHARSNF-UHFFFAOYSA-N
Canonical SMILES: COCCN(C(C)c1cccs1)C(Nc2ccc(cc2)C(C)C)=S
Standard InChI: InChI=1S/C19H26N2OS2/c1-14(2)16-7-9-17(10-8-16)20-19(23)21(11-12-22-4)15(3)18-6-5-13-24-18/h5-10,13-15H,11-12H2,1-4H3,(H,20,23)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)Cc2sccc2

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.

24781861#34721
24813145#49368
24812647#49858
17510548#50525

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.767; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24823398