Molecule card · MolClass #32564

46501211

46501211: 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: 46501211Antifungal Pump Inhibitors · compound_name
MolClass ID: 32564
InChIKey: XHBFWPHNXAPYKY-UFFVCSGVSA-N
Canonical SMILES: COCOc1ccc(c(c1)OCOC)C=2Oc3c(CC=C(C)CCC=C(C)C)ccc(O)c3(C(=O)C=2(OCOC))
Standard InChI: InChI=1S/C31H38O9/c1-20(2)8-7-9-21(3)10-11-22-12-15-25(32)27-28(33)31(39-19-36-6)30(40-29(22)27)24-14-13-23(37-17-34-4)16-26(24)38-18-35-5/h8,10,12-16,32H,7,9,11,17-19H2,1-6H3/b21-10+
Stored Murcko scaffold: O1c2ccccc2[CH]C=C1c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.627; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 46501211