Molecule card · MolClass #33344

26665776

26665776: 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: 26665776Antifungal Pump Inhibitors · compound_name
MolClass ID: 33344
InChIKey: UKCDEGNATLJVJO-PTENTFFRSA-N
Canonical SMILES: C=CCOc1ccc(cc1)C4=NOC5C2CC(C3C(=O)N(C)C(=O)C23)C45
Standard InChI: InChI=1S/C20H20N2O4/c1-3-8-25-11-6-4-10(5-7-11)17-16-12-9-13(18(16)26-21-17)15-14(12)19(23)22(2)20(15)24/h3-7,12-16,18H,1,8-9H2,2H3/t12-,13+,14+,15-,16+,18+/m0/s1
Stored Murcko scaffold: [N]1[CH]C2C([CH]1)C3CC2C4ON=C(c5ccccc5)C43

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.

17512312#36593
17512184#36919

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.898; 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 · 26665776