Molecule card · MolClass #31748

22402403

22402403: 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: 22402403Antifungal Pump Inhibitors · compound_name
MolClass ID: 31748
InChIKey: NQQPDKZDPOJVPN-HNENSFHCSA-N
Canonical SMILES: C#CCN3c1ccc(cc1SC3(=NC(=O)c2ccccc2[N+](=O)[O-]))S(C)(=O)=O
Standard InChI: InChI=1S/C18H13N3O5S2/c1-3-10-20-15-9-8-12(28(2,25)26)11-16(15)27-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h1,4-9,11H,10H2,2H3/b19-18-
Stored Murcko scaffold: N([CH]c1ccccc1)=C2Sc3ccccc3N2

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.

1918311#13142
2068377#17582
14739786#47079
7970179#47219
14739732#47319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.881; 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 · 22402403