Molecule card · MolClass #36237

17407709

17407709: 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: 17407709Mitochondrial Fusion · compound_name
MolClass ID: 36237
InChIKey: DWAYPSLRVMMQPW-UHFFFAOYSA-N
Canonical SMILES: CC[n+]2c1cc(C)cc(C)c1sc2(C)
Standard InChI: InChI=1S/C12H16NS/c1-5-13-10(4)14-12-9(3)6-8(2)7-11(12)13/h6-7H,5H2,1-4H3/q+1
Stored Murcko scaffold: s1c[nH+]c2ccccc12

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.

24789415#28279
24811334#28993
17503854#29149
17507722#36207
24787064#37521
17409224#38915
24782031#40784
24807025#41654
24796885#43948
24808501#44665
14723545#48715
[O-]S(=O)(=O)CCC[n+]1c(sc2ccc(OC)cc21)C=C(OCC)SC#150901

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 206.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.834; 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 · 17407709