Molecule card · MolClass #26164

22400733

22400733: 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: 22400733Antifungal Pump Inhibitors · compound_name
MolClass ID: 26164
InChIKey: JBPBZBHBRQKHLA-NSCUHMNNSA-N
Canonical SMILES: COC1=COC(C=CC(=O)O)=CC1(=O)
Standard InChI: InChI=1S/C9H8O5/c1-13-8-5-14-6(4-7(8)10)2-3-9(11)12/h2-5H,1H3,(H,11,12)/b3-2+
Stored Murcko scaffold: O1C=C[CH]C=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.

2-PROPYL-3-HYDROXYETHYLENEPYRAN-4-ONE#2107
103616-17-7#2951
118-71-8#6976
501-30-4#7454
2060910#17651
22414579#25902
4256875#27160
14719355#37493
CC1OC=CC(=O)C=1C=CO#156439

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 196.157 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.463; 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 · 22400733