Molecule card · MolClass #27481

858394

858394: 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: 858394Antifungal Pump Inhibitors · compound_name
858394Mitochondrial Fusion · compound_name
MolClass ID: 27481
InChIKey: UGZFOKSLZMJIIW-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c(O)[n+]([O-])c1ccc(cc1[n+]2([O-]))OC
Standard InChI: InChI=1S/C11H10N2O6/c1-18-6-3-4-7-8(5-6)12(16)9(11(15)19-2)10(14)13(7)17/h3-5,14H,1-2H3
Stored Murcko scaffold: c1ccc2[nH+]cc[nH+]c2c1

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.

23696-28-8#7682
118174-26-8#7820
17987-99-4#8209
6795-27-3#8705
6804-07-5#8763
24781757#33565
858629#35640
7972193#37207
[O-][n+]1cc(C=NNC(=O)OC)[n+]([O-])c2ccccc21#156097

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 109.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.207 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.641; 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 · 858394
Mitochondrial Fusion
Dataset #19 · 858394