Molecule card · MolClass #30515

24789408

24789408: 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: 24789408Antifungal Pump Inhibitors · compound_name
MolClass ID: 30515
InChIKey: UWIXMVKVNGGLMI-BQYQJAHWSA-N
Canonical SMILES: COC(=O)C1C(=O)C(=CN(C)C)C(=O)CC1(C)(C)
Standard InChI: InChI=1S/C13H19NO4/c1-13(2)6-9(15)8(7-14(3)4)11(16)10(13)12(17)18-5/h7,10H,6H2,1-5H3/b8-7+
Stored Murcko scaffold: [CH]1[CH]CCC[CH]1

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.

1931252#15943
1931402#17420
7974749#32016
7974403#43662

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 63.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.952; 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 · 24789408