Molecule card · MolClass #34569

51086127

51086127: 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: 51086127Antifungal Pump Inhibitors · compound_name
MolClass ID: 34569
InChIKey: GJPKEMGUODKSEE-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1(F))S(=O)(=O)NCC(c2ccc3OCOc3(c2))N4CCOCC4
Standard InChI: InChI=1S/C20H23FN2O5S/c1-14-10-16(3-4-17(14)21)29(24,25)22-12-18(23-6-8-26-9-7-23)15-2-5-19-20(11-15)28-13-27-19/h2-5,10-11,18,22H,6-9,12-13H2,1H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)C(N3CCOCC3)CNSc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · 51086127