Molecule card · MolClass #28997

22414353

22414353: 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: 22414353Antifungal Pump Inhibitors · compound_name
MolClass ID: 28997
InChIKey: AMYMRWOVQLACSR-UHFFFAOYSA-N
Canonical SMILES: CCc1nccn1S(=O)(=O)c2cc(OC)c(cc2(OC))Cl
Standard InChI: InChI=1S/C13H15ClN2O4S/c1-4-13-15-5-6-16(13)21(17,18)12-8-10(19-2)9(14)7-11(12)20-3/h5-8H,4H2,1-3H3
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
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: 3; 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: 78.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.254; 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 · 22414353