Molecule card · MolClass #33709

22410509

22410509: 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: 22410509Antifungal Pump Inhibitors · compound_name
MolClass ID: 33709
InChIKey: LFPKTXQARQDQDT-UHFFFAOYSA-N
Canonical SMILES: Oc1ccc(cc1)n3c4CCCC(=O)c4(cc3(c2ccccc2))
Standard InChI: InChI=1S/C20H17NO2/c22-16-11-9-15(10-12-16)21-18-7-4-8-20(23)17(18)13-19(21)14-5-2-1-3-6-14/h1-3,5-6,9-13,22H,4,7-8H2
Stored Murcko scaffold: c1ccc(cc1)-c2cc3[CH]CCCc3n2-c4ccccc4

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.

24797830#45162
CC1(C)CC(=O)c2cc(n(c2C1)c1ccc(cc1)C(O)=O)c1ccccc1#151540

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.388; 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 · 22410509