Molecule card · MolClass #32586

47195331

47195331: 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: 47195331Antifungal Pump Inhibitors · compound_name
MolClass ID: 32586
InChIKey: XQNBUHPDDQOICT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C(=O)c3coc2cc(c(O)c(c23)Br)Br
Standard InChI: InChI=1S/C17H12Br2O5/c1-22-8-3-4-12(23-2)9(5-8)16(20)10-7-24-13-6-11(18)17(21)15(19)14(10)13/h3-7,21H,1-2H3
Stored Murcko scaffold: o1cc([CH]c2ccccc2)c3ccccc13

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.

LOPAC 00166#214
Benzbromarone#1644
663373#10886
1952026#11468
1361563#12877
124968897#25079
103534066#25237
863762#30905
863447#39904
7974765#51990
Prestw-409#78037
CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21#151071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.082 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.557; 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 · 47195331