Molecule card · MolClass #29173

22405425

22405425: 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: 22405425Antifungal Pump Inhibitors · compound_name
MolClass ID: 29173
InChIKey: XENZICQEFWMILM-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC1(CC(CN(C1)C(C)(C)C)C(C)(C)C)c2ccccc2
Standard InChI: InChI=1S/C21H33NO2/c1-16(23)24-21(17-11-9-8-10-12-17)13-18(19(2,3)4)14-22(15-21)20(5,6)7/h8-12,18H,13-15H2,1-7H3
Stored Murcko scaffold: c1ccc(cc1)C2CNCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.38; 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 · 22405425