Molecule card · MolClass #50525

17510548

17510548: 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: 17510548Mitochondrial Fusion · compound_name
MolClass ID: 50525
InChIKey: LHFGLMFDEJGDHP-UHFFFAOYSA-N
Canonical SMILES: COCCN(C(C)c1cccs1)C(Nc2cccc(C)c2)=S
Standard InChI: InChI=1S/C17H22N2OS2/c1-13-6-4-7-15(12-13)18-17(21)19(9-10-20-3)14(2)16-8-5-11-22-16/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,21)
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
24823398#49571
24812647#49858

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.799; 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 · 17510548