Molecule card · MolClass #26857

4240975

4240975: 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: 4240975Antifungal Pump Inhibitors · compound_name
MolClass ID: 26857
InChIKey: FXWHBBIPAALMDU-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1ccc(cc1)C4N2CC3(C)(CN4(CC(CCC)(C2)C3(=O)))
Standard InChI: InChI=1S/C21H28N2O2/c1-4-10-21-14-22-12-20(3,19(21)24)13-23(15-21)18(22)16-6-8-17(9-7-16)25-11-5-2/h5-9,18H,2,4,10-15H2,1,3H3
Stored Murcko scaffold: c1ccc(cc1)C2N3CC4[CH]C(C3)CN2C4

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.

864694#30180
4249842#38951
7969216#40266
7968553#40433
865846#40730
7977563#44194
4241244#48659

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.681; 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 · 4240975