Molecule card · MolClass #35005

17511908

17511908: 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: 17511908Antifungal Pump Inhibitors · compound_name
MolClass ID: 35005
InChIKey: DNGMZXYAGRBBDS-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)S(=O)(=O)Nc4nc5ccccc5(nc4(Nc2ccc3OCOc3(c2)))
Standard InChI: InChI=1S/C22H18N4O4S/c1-14-5-4-6-16(11-14)31(27,28)26-22-21(24-17-7-2-3-8-18(17)25-22)23-15-9-10-19-20(12-15)30-13-29-19/h2-12H,13H2,1H3,(H,23,24)(H,25,26)
Stored Murcko scaffold: n1c2ccccc2nc(Nc3ccc4OCOc4c3)c1NSc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.249; 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 · 17511908