Molecule card · MolClass #34715

24784705

24784705: 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: 24784705Antifungal Pump Inhibitors · compound_name
MolClass ID: 34715
InChIKey: QQPYSSRVXYDNEL-UHFFFAOYSA-N
Canonical SMILES: COc4cccc(C1CC(=NN1S(=O)(=O)c2ccc(C)cc2)c3ccccc3)c4(OC)
Standard InChI: InChI=1S/C24H24N2O4S/c1-17-12-14-19(15-13-17)31(27,28)26-22(16-21(25-26)18-8-5-4-6-9-18)20-10-7-11-23(29-2)24(20)30-3/h4-15,22H,16H2,1-3H3
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1Sc4ccccc4

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.

3355-0028#24671
24790829#49608
24783582#49755

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 76.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.069; 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 · 24784705