Molecule card · MolClass #35121

17433156

17433156: 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: 17433156Antifungal Pump Inhibitors · compound_name
MolClass ID: 35121
InChIKey: ZEHLNBOIQKQEFJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)nc(n1)NC(Nc2ccccc2Br)=NS(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C20H20BrN5O2S/c1-14-12-15(2)23-19(22-14)25-20(24-18-11-7-6-10-17(18)21)26-29(27,28)13-16-8-4-3-5-9-16/h3-12H,13H2,1-2H3,(H2,22,23,24,25,26)
Stored Murcko scaffold: N(SCc1ccccc1)=C(Nc2ncccn2)Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.998; 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 · 17433156