Molecule card · MolClass #33372

4256126

4256126: 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: 4256126Antifungal Pump Inhibitors · compound_name
MolClass ID: 33372
InChIKey: QAEGDMZMQDRYHD-UHFFFAOYSA-N
Canonical SMILES: CC(C)C15(CN4CC(CN(C1)C4(c2ccc3OCOc3(c2)))(C(C)C)C5(=O))
Standard InChI: InChI=1S/C21H28N2O3/c1-13(2)20-8-22-10-21(14(3)4,19(20)24)11-23(9-20)18(22)15-5-6-16-17(7-15)26-12-25-16/h5-7,13-14,18H,8-12H2,1-4H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)C3N4CC5[CH]C(C4)CN3C5

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: 3; 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: 42.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.656; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 4256126