Molecule card · MolClass #34036

56316376

56316376: 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: 56316376Antifungal Pump Inhibitors · compound_name
MolClass ID: 34036
InChIKey: ZUYWMRUBEIXASQ-PGMHBOJBSA-N
Canonical SMILES: COC(=O)c2ccc3c(O)nc(COC(=O)C1C(=C(C)N=C(C)C1(=C(O)OC))C(=O)OC)nc3(c2)
Standard InChI: InChI=1S/C23H23N3O9/c1-10-16(21(29)33-4)18(17(11(2)24-10)22(30)34-5)23(31)35-9-15-25-14-8-12(20(28)32-3)6-7-13(14)19(27)26-15/h6-8,18,29H,9H2,1-5H3,(H,25,26,27)/b21-16-
Stored Murcko scaffold: N=1C=CC([CH]OCc2ncc3ccccc3n2)[CH]C1

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.443; 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 · 56316376