Molecule card · MolClass #18334

1525652

1525652: 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

MolClass ID: 18334
InChIKey: WJJCAGFRLRUZCA-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)n2cnc(C)c2
Standard InChI: InChI=1S/C11H12N2O3S/c1-9-7-13(8-12-9)17(14,15)11-5-3-10(16-2)4-6-11/h3-8H,1-2H3
Stored Murcko scaffold: n1ccn(Sc2ccccc2)c1

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.

1979809#15686
1707486#17336
1782953#18084
7977323#27522
49642767#28661
22414353#28997
17508968#30027
7964677#32792
24802078#33432
24802942#33772
22413946#34027
7975285#37895
7976249#38256
4241504#39177
24789624#39264
24801909#39600
24797324#40070
24789623#40778
24797610#40911
7967780#41060

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.784; 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.

Auto-fluorescence Prediction
Dataset #13 · 1525652