Molecule card · MolClass #42553

17402359

17402359: 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: 17402359Mitochondrial Fusion · compound_name
MolClass ID: 42553
InChIKey: GLZSVRIOJAUTED-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CSC2=CS(=O)(=O)c3ccccc3(N2)
Standard InChI: InChI=1S/C16H15NO2S2/c1-12-6-8-13(9-7-12)10-20-16-11-21(18,19)15-5-3-2-4-14(15)17-16/h2-9,11,17H,10H2,1H3
Stored Murcko scaffold: S1C=C(SCc2ccccc2)Nc3ccccc13

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.

17402279#27729
24821872#42523
17402275#42569
17402285#42570

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.173; 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 · 17402359