Molecule card · MolClass #32707

859126

859126: 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: 859126Antifungal Pump Inhibitors · compound_name
MolClass ID: 32707
InChIKey: GXGFXPWIXGOCLF-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2C(=O)CC(C)(O)C(C(=O)OC)C2(c1ccccc1(F))
Standard InChI: InChI=1S/C17H19FO6/c1-17(22)8-11(19)13(15(20)23-2)12(14(17)16(21)24-3)9-6-4-5-7-10(9)18/h4-7,12-14,22H,8H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2C[CH]CCC2

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.

3141-0223#24653
24810886#33170
4259756#46349

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.922; 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 · 859126