Molecule card · MolClass #34121

85201814

85201814: 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: 85201814Antifungal Pump Inhibitors · compound_name
MolClass ID: 34121
InChIKey: WRYJYFCCMSVEPQ-WVKLOLBYSA-N
Canonical SMILES: CC7OC(OC5CCC4(C)(C(CCC2(C)(C4(C=CC1=C3CC(C)(C)CCC3(CO)(C(O)CC12(C)))))C5(C)(CO)))C(O)C(OC6OC(CO)C(O)C(O)C6(O))C7(O)
Standard InChI: InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26?,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
Stored Murcko scaffold: O1CCCCC1OC2CCOC(OC3CCC4C(CCC5C6C(C=CC54)=C7CCCCC7CC6)C3)C2

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 218.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 780.983 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.97; 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 · 85201814