Molecule card · MolClass #33231

24824150

24824150: 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: 24824150Antifungal Pump Inhibitors · compound_name
MolClass ID: 33231
InChIKey: GLAAELKYFVHNPM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))Cc2c3cc(OC)c(cc3(cc[n+]2(C)))OC
Standard InChI: InChI=1S/C21H24NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-9,11-13H,10H2,1-5H3/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
22404995#31162
22405003#50155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 40.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.913; 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 · 24824150