Molecule card · MolClass #29162

85149176

85149176: 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: 85149176Antifungal Pump Inhibitors · compound_name
MolClass ID: 29162
InChIKey: XMVBNLMKPMPWAX-DZUHBENNSA-N
Canonical SMILES: COc1cc(O)c2C(=O)c3c(ccc(O)c3(Oc2(c1)))OC4OC(CO)C(O)C(O)C4(O)
Standard InChI: InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]c3c1cccc3OC4OCCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.426; 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 · 85149176