Molecule card · MolClass #31895

26663497

26663497: 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: 26663497Antifungal Pump Inhibitors · compound_name
MolClass ID: 31895
InChIKey: GLYFRAIVXQXWND-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N(CCC1(CCOC(C)(C)C1)C(C)C)C(C)c2cccs2
Standard InChI: InChI=1S/C21H35NO2S/c1-7-19(23)22(17(4)18-9-8-14-25-18)12-10-21(16(2)3)11-13-24-20(5,6)15-21/h8-9,14,16-17H,7,10-13,15H2,1-6H3
Stored Murcko scaffold: [N](Cc1sccc1)CCC2CCOCC2

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.869; 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 · 26663497