Molecule card · MolClass #29782

24798556

24798556: 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: 24798556Antifungal Pump Inhibitors · compound_name
MolClass ID: 29782
InChIKey: WKCOSUZSNGGVQG-UHFFFAOYSA-N
Canonical SMILES: O=C(C1CCCN(C1)C(=O)c2ccc[n+]([O-])c2)c3ccc5CCc4cccc3c45
Standard InChI: InChI=1S/C24H22N2O3/c27-23(21-11-10-17-9-8-16-4-1-7-20(21)22(16)17)18-5-2-12-25(14-18)24(28)19-6-3-13-26(29)15-19/h1,3-4,6-7,10-11,13,15,18H,2,5,8-9,12,14H2
Stored Murcko scaffold: c1c[nH+]cc(c1)[CH]N2CCCC([CH]c3ccc4c5c3cccc5CC4)C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.367; 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 · 24798556