Molecule card · MolClass #28649

46501248

46501248: 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: 46501248Antifungal Pump Inhibitors · compound_name
MolClass ID: 28649
InChIKey: SUOXGDJCEWTZIZ-BQXUNMGUSA-N
Canonical SMILES: CC(C)=CCC37(Oc1cc(O)ccc1C7(O)(Oc2cc(O)c(c(O)c2C3(=O))C6C=C(C)CC(c4ccc(O)cc4(O))C6(C(=O)c5ccc(O)cc5(O))))
Standard InChI: InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40?/m0/s1
Stored Murcko scaffold: O1c2ccccc2C3Oc4ccc(cc4[CH]C13)C5C=CCC(c6ccccc6)C5[CH]c7ccccc7

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 214.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 708.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.062; 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 · 46501248