Molecule card · MolClass #26376

26666458

26666458: 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: 26666458Antifungal Pump Inhibitors · compound_name
MolClass ID: 26376
InChIKey: QAJDDXKAIBVJCF-LZYBPNLTSA-N
Canonical SMILES: CN2C(=S)SC([N+]([O-])=Cc1ccccc1(F))C2(C)(C)
Standard InChI: InChI=1S/C13H15FN2OS2/c1-13(2)11(19-12(18)15(13)3)16(17)8-9-6-4-5-7-10(9)14/h4-8,11H,1-3H3/b16-8+
Stored Murcko scaffold: [N]1[CH]SC([NH+]=Cc2ccccc2)C1

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.

14740795#35948
14742912#35950
14741342#35952

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.878; 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 · 26666458