Molecule card · MolClass #29150

57261364

57261364: 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: 57261364Antifungal Pump Inhibitors · compound_name
MolClass ID: 29150
InChIKey: OWQUYBAASOSGNO-NKFFIXGESA-M
Canonical SMILES: O=C(O)c3ccccc3(N=NC(=NNc1cc(ccc1(O))S(=O)(=O)[O-])c2ccccc2)
Standard InChI: InChI=1S/C20H16N4O6S/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27/h1-12,22,25H,(H,26,27)(H,28,29,30)/p-1/b23-21?,24-19+
Stored Murcko scaffold: N(=NC(=NNc1ccccc1)c2ccccc2)c3ccccc3

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.

1919447#13340
1920386#18358

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.016; 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 · 57261364