Molecule card · MolClass #34116

85272350

85272350: 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: 85272350Antifungal Pump Inhibitors · compound_name
MolClass ID: 34116
InChIKey: XBFSDEKOTLYPJU-SXZUIPJJSA-N
Canonical SMILES: COc2ccc(C(=O)C=Cc1ccc(O)cc1)c(O)c2(CC=C(C)CCC=C(C)C)
Standard InChI: InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+
Stored Murcko scaffold: c1ccc(cc1)[CH]C=Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.87; 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 · 85272350