Molecule card · MolClass #31283

14741691

14741691: 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: 14741691Antifungal Pump Inhibitors · compound_name
MolClass ID: 31283
InChIKey: OODJXCRRZYIVQQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2(NC(=O)CC2(c1ccccc1))(C(=O)O)
Standard InChI: InChI=1S/C14H15NO5/c1-2-20-13(19)14(12(17)18)10(8-11(16)15-14)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H,17,18)
Stored Murcko scaffold: c1ccc(cc1)C2C[CH]NC2

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.

7964983#39079
858457#43408
857496#52419

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.532; 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 · 14741691