Molecule card · MolClass #30738

4260986

4260986: 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: 4260986Antifungal Pump Inhibitors · compound_name
MolClass ID: 30738
InChIKey: YFXJUIWJFZNYHD-BENRWUELSA-N
Canonical SMILES: CCOC(=O)C=1CC(C(C)=NC=1(C))=C(O)OCC
Standard InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h15H,5-7H2,1-4H3/b12-10-
Stored Murcko scaffold: N=1C=CC[CH]C1

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.

14730563#42257
7976070#42429
24839619#43417
16953758#48589

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 68.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.51; 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 · 4260986