Molecule card · MolClass #34743

26663479

26663479: 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: 26663479Antifungal Pump Inhibitors · compound_name
MolClass ID: 34743
InChIKey: WGVFHQKZJUSOHX-DGVUFRMYSA-N
Canonical SMILES: CCC(=O)N(C)CCc4cc1OCOc1c(OC)c4(C=NNC(=O)C3CC3(c2ccccc2))
Standard InChI: InChI=1S/C25H29N3O5/c1-4-22(29)28(2)11-10-17-12-21-24(33-15-32-21)23(31-3)20(17)14-26-27-25(30)19-13-18(19)16-8-6-5-7-9-16/h5-9,12,14,18-19H,4,10-11,13,15H2,1-3H3,(H,27,30)/b26-14+/t18-,19+/m1/s1
Stored Murcko scaffold: N(=Cc1ccc2OCOc2c1)N[CH]C3CC3c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.218; 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 · 26663479