Molecule card · MolClass #33193

22402198

22402198: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 22402198Antifungal Pump Inhibitors · compound_name
MolClass ID: 33193
InChIKey: IGGSTPUDZLJTTJ-UHFFFAOYSA-N
Canonical SMILES: COc5ccc4C(Nc1nc(cs1)C2=Cc3cc(ccc3(OC2(=O)))[N+](=O)[O-])OC(=O)c4c5(OC)
Standard InChI: InChI=1S/C22H15N3O8S/c1-30-16-6-4-12-17(18(16)31-2)21(27)33-19(12)24-22-23-14(9-34-22)13-8-10-7-11(25(28)29)3-5-15(10)32-20(13)26/h3-9,19H,1-2H3,(H,23,24)
Stored Murcko scaffold: n1c(scc1C=2[CH]Oc3ccccc3C2)NC4O[CH]c5ccccc54

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.304; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 22402198