Molecule card · MolClass #35535

49714972

49714972: 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: 49714972Antifungal Pump Inhibitors · compound_name
MolClass ID: 35535
InChIKey: GTUYGOXLESKWCQ-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(CCNC(=O)C1=CCN(CC1)S(=O)(=O)c2ccc(F)cc2)cc3(OC)
Standard InChI: InChI=1S/C22H25FN2O5S/c1-29-20-8-3-16(15-21(20)30-2)9-12-24-22(26)17-10-13-25(14-11-17)31(27,28)19-6-4-18(23)5-7-19/h3-8,10,15H,9,11-14H2,1-2H3,(H,24,26)
Stored Murcko scaffold: S(c1ccccc1)N2CC=C([CH]NCCc3ccccc3)CC2

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.279; 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 · 49714972