Molecule card · MolClass #26893

85200279

85200279: 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: 85200279Antifungal Pump Inhibitors · compound_name
MolClass ID: 26893
InChIKey: RJZULDNPMPWJSC-UNYUUCQMSA-N
Canonical SMILES: CC(=O)OCC24(CCC1C5(C)(CCCC(C)(C)C5(CCC1(C)C4(CC(O2)C3=CC(=O)OC3(OC(C)=O)))))
Standard InChI: InChI=1S/C29H42O7/c1-17(30)33-16-29-13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(36-29)19-14-24(32)35-25(19)34-18(2)31/h14,20-23,25H,7-13,15-16H2,1-6H3/t20-,21-,22+,23-,25-,27-,28+,29+/m0/s1
Stored Murcko scaffold: O1[CH]C=C(C1)C2OC3CCC4C5CCCCC5CCC4C3C2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.844; 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 · 85200279