Molecule card · MolClass #31919

26666187

26666187: 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: 26666187Antifungal Pump Inhibitors · compound_name
MolClass ID: 31919
InChIKey: XGSOAQKWLVYPTJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c3ccc(CCC2OCC(C[N+]1(C)(CCOCC1))O2)cc3
Standard InChI: InChI=1S/C21H34NO3/c1-21(2,3)18-8-5-17(6-9-18)7-10-20-24-16-19(25-20)15-22(4)11-13-23-14-12-22/h5-6,8-9,19-20H,7,10-16H2,1-4H3/q+1
Stored Murcko scaffold: O1CC[NH+](CC1)CC2OC(OC2)CCc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.136; 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 · 26666187