Molecule card · MolClass #33772

24802942

24802942: 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: 24802942Antifungal Pump Inhibitors · compound_name
MolClass ID: 33772
InChIKey: OOMMMGNKXCQNLD-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(OCC)c(c1)S(=O)(=O)n2cc(C)nc2(CC)
Standard InChI: InChI=1S/C16H22N2O4S/c1-5-16-17-12(4)11-18(16)23(19,20)15-10-13(21-6-2)8-9-14(15)22-7-3/h8-11H,5-7H2,1-4H3
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
1525652#18334
7977323#27522
49642767#28661
22414353#28997
17508968#30027
7964677#32792
24802078#33432
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.028; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24802942