Molecule card · MolClass #34221

51085333

51085333: 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: 51085333Antifungal Pump Inhibitors · compound_name
MolClass ID: 34221
InChIKey: FEKLYYHUGGZPIS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3c1CCN(Cc1sc3(NC(=O)c2ccco2))C(C)=O
Standard InChI: InChI=1S/C16H16N2O5S/c1-9(19)18-6-5-10-12(8-18)24-15(13(10)16(21)22-2)17-14(20)11-4-3-7-23-11/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
Stored Murcko scaffold: [N]1Cc2sc(cc2CC1)N[CH]c3occc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.567; 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 · 51085333