Molecule card · MolClass #27725

17411269

17411269: 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: 17411269Antifungal Pump Inhibitors · compound_name
MolClass ID: 27725
InChIKey: QHOFUTURFHYTTR-UHFFFAOYSA-N
Canonical SMILES: CN6CC(c1ccccc1)C3(COc2ccccc2C3(=O))C56(C(=O)Nc4ccccc45)
Standard InChI: InChI=1S/C26H22N2O3/c1-28-15-20(17-9-3-2-4-10-17)25(16-31-22-14-8-5-11-18(22)23(25)29)26(28)19-12-6-7-13-21(19)27-24(26)30/h2-14,20H,15-16H2,1H3,(H,27,30)
Stored Murcko scaffold: O1c2ccccc2[CH]C3(C1)C(c4ccccc4)CNC53[CH]Nc6ccccc65

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.

17411504#50969
17411503#50977

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.845; 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 · 17411269