Molecule card · MolClass #31166

85198240

85198240: 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: 85198240Antifungal Pump Inhibitors · compound_name
MolClass ID: 31166
InChIKey: MRLLFZQXHLILBP-QGDQQKSDSA-N
Canonical SMILES: COc1ccc(cc1)C=7OC(=O)c2cc(OC)c(cc2C=7(C#CC5(O)(CCC4C6CCc3cc(ccc3C6(CCC45(C)))OC)))OC
Standard InChI: InChI=1S/C39H40O7/c1-38-17-14-28-27-13-11-26(43-3)20-24(27)8-12-29(28)33(38)16-19-39(38,41)18-15-30-31-21-34(44-4)35(45-5)22-32(31)37(40)46-36(30)23-6-9-25(42-2)10-7-23/h6-7,9-11,13,20-22,28-29,33,41H,8,12,14,16-17,19H2,1-5H3/t28-,29-,33+,38+,39+/m1/s1
Stored Murcko scaffold: C(#CC1CCC2C1CCC3c4ccccc4CCC32)C5=C(O[CH]c6ccccc65)c7ccccc7

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 620.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.088; 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 · 85198240