Molecule card · MolClass #29196

24816581

24816581: 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: 24816581Antifungal Pump Inhibitors · compound_name
MolClass ID: 29196
InChIKey: UWPPLJAPAUPEGL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)[n+]3c(cn2CC(C)Sc23)c4ccc(cc4)Br
Standard InChI: InChI=1S/C19H18BrN2OS/c1-13-11-21-12-18(14-3-5-15(20)6-4-14)22(19(21)24-13)16-7-9-17(23-2)10-8-16/h3-10,12-13H,11H2,1-2H3/q+1
Stored Murcko scaffold: S1c2n(cc(-c3ccccc3)[n+]2-c4ccccc4)CC1

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.

26661749#30978
24831577#39119

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.707; 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 · 24816581