Structure of molecule 28072

Molecule card · MolClass #28072

17505063

17505063: 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
17505063Antifungal Pump Inhibitors · compound_name
MolClass ID
28072
InChIKey
DVYRBYQAUMVQFF-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NC2C(O)C3OC(OCC3(OC2(Oc1ccccc1(C))))c4ccco4
Standard InChI
InChI=1S/C20H23NO7/c1-11-6-3-4-7-13(11)26-20-16(21-12(2)22)17(23)18-15(27-20)10-25-19(28-18)14-8-5-9-24-14/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)
Stored Murcko scaffold
o1cccc1C2OCC3OC(Oc4ccccc4)CCC3O2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
99.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.362
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 · 17505063