Molecule card · MolClass #34954

56324449

56324449: 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: 56324449Antifungal Pump Inhibitors · compound_name
MolClass ID: 34954
InChIKey: JQSJYHPYGQDQNQ-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C22H22N2O5S/c1-24(15-17-7-3-2-4-8-17)21(25)16-29-22(26)14-23-30(27,28)20-12-11-18-9-5-6-10-19(18)13-20/h2-13,23H,14-16H2,1H3
Stored Murcko scaffold: [N]([CH]CO[CH]CNSc1ccc2ccccc2c1)Cc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.864; 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 · 56324449