Molecule card · MolClass #31444

51087915

51087915: 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: 51087915Antifungal Pump Inhibitors · compound_name
MolClass ID: 31444
InChIKey: WYKYTEYANTXFOW-UHFFFAOYSA-N
Canonical SMILES: CC(O)c2nc(C(C)O)n(CC(=O)c1ccccc1)n2
Standard InChI: InChI=1S/C14H17N3O3/c1-9(18)13-15-14(10(2)19)17(16-13)8-12(20)11-6-4-3-5-7-11/h3-7,9-10,18-19H,8H2,1-2H3
Stored Murcko scaffold: n1cnn(c1)C[CH]c2ccccc2

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.

2061676#15919
ZINC14143720#23600
857147#28537
24817995#37689
864853#42161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 88.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.865; 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 · 51087915