Structure of molecule 25109

Molecule card · MolClass #25109

104234233

104234233: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
104234233Liver Toxcicity · compound_name
49681704Antifungal Pump Inhibitors · compound_name
26719832Mitochondrial Fusion · compound_name
MolClass ID
25109
InChIKey
KJADKKWYZYXHBB-XBWDGYHZSA-N
Canonical SMILES
CC1(C)(OC2COC3(COS(N)(=O)=O)(OC(C)(C)OC3(C2(O1))))
Standard InChI
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
Stored Murcko scaffold
O1COC2C1OCC3OCOC32

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
123.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.204
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.

  • Liver Toxcicity

    Dataset #17 · 104234233

  • Antifungal Pump Inhibitors

    Dataset #18 · 49681704

  • Mitochondrial Fusion

    Dataset #19 · 26719832