Molecule card · MolClass #34128

85200857

85200857: 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: 85200857Antifungal Pump Inhibitors · compound_name
MolClass ID: 34128
InChIKey: YGAXNRUXTMXSJA-CKOLMJFISA-N
Canonical SMILES: C=CC(C)(CCC3(C)(C(C)CC(OC2OC(C)C(OC1OC(COC(C)=O)C(O)C(O)C1(O))C(O)C2(O))C4(C)(C(C)=CCCC34)))OC6OC(C)C(OC5OC(C)C(O)C(O)C5(O))C(O)C6(O)
Standard InChI: InChI=1S/C46H76O20/c1-11-44(8,66-43-37(57)33(53)39(23(6)61-43)64-41-34(54)30(50)28(48)21(4)59-41)15-16-45(9)20(3)17-27(46(10)19(2)13-12-14-26(45)46)63-40-36(56)32(52)38(22(5)60-40)65-42-35(55)31(51)29(49)25(62-42)18-58-24(7)47/h11,13,20-23,25-43,48-57H,1,12,14-18H2,2-10H3/t20?,21-,22?,23?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34+,35?,36?,37?,38?,39?,40?,41-,42?,43?,44+,45-,46-/m0/s1
Stored Murcko scaffold: O(CCCC1CCC(OC2OCC(OC3OCCCC3)CC2)C4C=CCCC14)C5OCC(OC6OCCCC6)CC5

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: 20; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 10; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 302.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 949.085 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.628; 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 · 85200857