Molecule card · MolClass #48715

14723545

14723545: 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: 14723545Mitochondrial Fusion · compound_name
MolClass ID: 48715
InChIKey: OCOQIXABQGDZEQ-OUKQBFOZSA-N
Canonical SMILES: CCOC(CC)=Cc2[n+](CCCS(=O)(=O)[O-])c1cc(ccc1s2)OC
Standard InChI: InChI=1S/C17H23NO5S2/c1-4-13(23-5-2)12-17-18(9-6-10-25(19,20)21)15-11-14(22-3)7-8-16(15)24-17/h7-8,11-12H,4-6,9-10H2,1-3H3/b13-12+
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
17409224#38915
24782031#40784
24807025#41654
24796885#43948
24808501#44665
[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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.094; 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 · 14723545