Molecule card · MolClass #31978

49665818

49665818: 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: 49665818Antifungal Pump Inhibitors · compound_name
MolClass ID: 31978
InChIKey: QZOUXGBYSKAFKD-UHFFFAOYSA-N
Canonical SMILES: CCc1nc2Oc3ccc(C)cc3(C(=O)c2(cc1(C(=O)OC)))
Standard InChI: InChI=1S/C17H15NO4/c1-4-13-10(17(20)21-3)8-12-15(19)11-7-9(2)5-6-14(11)22-16(12)18-13/h5-8H,4H2,1-3H3
Stored Murcko scaffold: n1cccc2[CH]c3ccccc3Oc12

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.

68302-57-8#6720
2069938#15976
1907850#16993
14732835#39060
24819443#39534
24820311#41585
24819621#44087

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.306 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.452; 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 · 49665818