Molecule card · MolClass #25569

26671057

26671057: 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: 26671057Antifungal Pump Inhibitors · compound_name
MolClass ID: 25569
InChIKey: OEPIIAYQPTXZRB-UHFFFAOYSA-P
Canonical SMILES: NC(=[N+])SCc1[n+]cccc1(O)
Standard InChI: InChI=1S/C7H9N3OS/c8-7(9)12-4-5-6(11)2-1-3-10-5/h1-3,11H,4H2,(H3,8,9)/p+2
Stored Murcko scaffold: c1cc[nH+]cc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 185.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.233; 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 · 26671057