Molecule card · MolClass #34923

22403305

22403305: 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: 22403305Antifungal Pump Inhibitors · compound_name
MolClass ID: 34923
InChIKey: XAWKFHHUGDZGPM-FVIOEUFFSA-N
Canonical SMILES: COCCNC(=O)C(C#N)=CC(C)=Cc1ccccc1
Standard InChI: InChI=1S/C16H18N2O2/c1-13(10-14-6-4-3-5-7-14)11-15(12-17)16(19)18-8-9-20-2/h3-7,10-11H,8-9H2,1-2H3,(H,18,19)/b13-10+,15-11+
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.236; 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 · 22403305