Molecule card · MolClass #29389

22403387

22403387: 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: 22403387Antifungal Pump Inhibitors · compound_name
MolClass ID: 29389
InChIKey: LCTCUPLYBJWMPU-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc2nnc(Sc1ccc(cc1[N+](=O)[O-])Cl)s2
Standard InChI: InChI=1S/C11H11ClN4O2S2/c1-6(2)13-10-14-15-11(20-10)19-9-4-3-7(12)5-8(9)16(17)18/h3-6H,1-2H3,(H,13,14)
Stored Murcko scaffold: n1nc(sc1)Sc2ccccc2

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.

CN(C)c1ccc(Sc2sc(N)nn2)cc1#151130

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.816 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.544; 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 · 22403387