Molecule card · MolClass #31162

22404995

22404995: 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: 22404995Antifungal Pump Inhibitors · compound_name
MolClass ID: 31162
InChIKey: HYGFHCMHDKEVAK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C[n+]3ccc1ccccc1c3(Cc2ccccc2)
Standard InChI: InChI=1S/C20H20NO2/c1-2-23-20(22)15-21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16/h3-13H,2,14-15H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)Cc2[nH+]ccc3ccccc32

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.

49646188#27607
24824150#33231
22405003#50155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 30.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.466; 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 · 22404995