Molecule card · MolClass #38915

17409224

17409224: 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: 17409224Mitochondrial Fusion · compound_name
MolClass ID: 38915
InChIKey: RREMLVIQMMQLLV-UHFFFAOYSA-N
Canonical SMILES: CSc2[n+](CCCS(=O)(=O)[O-])c1ccccc1s2
Standard InChI: InChI=1S/C11H13NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3
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
17407709#36237
24787064#37521
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 123 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.51; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17409224