Structure of molecule 32396

Molecule card · MolClass #32396

26668695

26668695: 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
26668695Antifungal Pump Inhibitors · compound_name
MolClass ID
32396
InChIKey
NUYXXLBQLZMIPW-UHFFFAOYSA-N
Canonical SMILES
COCCOC(=O)C3=C(N)OC=1CC(C)(C)CC(=O)C=1C3(c2cccnc2)
Standard InChI
InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3
Stored Murcko scaffold
n1cccc(c1)C2C=COC3=C2[CH]CCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
100.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.416 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.734
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 · 26668695