Molecule card · MolClass #47165

24820440

24820440: 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: 24820440Mitochondrial Fusion · compound_name
MolClass ID: 47165
InChIKey: KHMOXGCCOJPKKV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CS(=O)(=O)c2nc(C)cc(C)c2S(C)(=O)=O
Standard InChI: InChI=1S/C16H19NO5S2/c1-11-9-12(2)17-16(15(11)23(4,18)19)24(20,21)10-13-5-7-14(22-3)8-6-13/h5-9H,10H2,1-4H3
Stored Murcko scaffold: n1ccccc1SCc2ccccc2

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.

755898#10719
26662706#32063
17508523#33117
24821896#49141
AZM156#92174

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 107.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.802; 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 · 24820440