Molecule card · MolClass #35091

17504456

17504456: 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: 17504456Antifungal Pump Inhibitors · compound_name
MolClass ID: 35091
InChIKey: PPRJERPPFQVPGP-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)c1ccc2C=C(C(=O)Oc2(c1))c3nc(cs3)c4ccc(cc4)OC
Standard InChI: InChI=1S/C23H22N2O3S/c1-4-25(5-2)17-9-6-16-12-19(23(26)28-21(16)13-17)22-24-20(14-29-22)15-7-10-18(27-3)11-8-15/h6-14H,4-5H2,1-3H3
Stored Murcko scaffold: n1c(scc1-c2ccccc2)C=3[CH]Oc4ccccc4C3

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.

1137376#17017
17505394#47556

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: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.071; 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 · 17504456