Molecule card · MolClass #25902

22414579

22414579: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22414579Antifungal Pump Inhibitors · compound_name
22414579Mitochondrial Fusion · compound_name
MolClass ID: 25902
InChIKey: OJBOSPIPTADOOZ-UHFFFAOYSA-N
Canonical SMILES: COC1=COC(=CC1(=O))C(O)C[N+](=O)[O-]
Standard InChI: InChI=1S/C8H9NO6/c1-14-8-4-15-7(2-5(8)10)6(11)3-9(12)13/h2,4,6,11H,3H2,1H3
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
22400733#26164
4256875#27160
14719355#37493
CC1OC=CC(=O)C=1C=CO#156439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.16 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.163; 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 · 22414579
Mitochondrial Fusion
Dataset #19 · 22414579