Molecule card · MolClass #36207

17507722

17507722: 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: 17507722Mitochondrial Fusion · compound_name
MolClass ID: 36207
InChIKey: YOADRIRJKGAPFT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)[n+](CCC(C)S(=O)(=O)[O-])c(C)s2
Standard InChI: InChI=1S/C13H17NO3S2/c1-9-4-5-13-12(8-9)14(11(3)18-13)7-6-10(2)19(15,16)17/h4-5,8,10H,6-7H2,1-3H3
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
17407709#36237
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.728; 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 · 17507722