Molecule card · MolClass #30304

26732394

26732394: 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: 26732394Antifungal Pump Inhibitors · compound_name
MolClass ID: 30304
InChIKey: AKRMFIDIWOXTQA-PDOICOKGSA-N
Canonical SMILES: CC(=O)c1ccc(cc1)C3CC24(CN(C(=O)OC(C)(C)C)S(=O)(=O)C4(CC3(O2)))
Standard InChI: InChI=1S/C20H25NO6S/c1-12(22)13-5-7-14(8-6-13)15-10-20-11-21(18(23)27-19(2,3)4)28(24,25)17(20)9-16(15)26-20/h5-8,15-17H,9-11H2,1-4H3/t15-,16-,17+,20-/m1/s1
Stored Murcko scaffold: [N]1SC2CC3OC2(C1)CC3c4ccccc4

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: 7; 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: 98.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.305; 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 · 26732394