Molecule card · MolClass #7820

118174-26-8

118174-26-8: 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

MolClass ID: 7820
InChIKey: PNLPDUJTKWJOBJ-OVCLIPMQSA-N
Canonical SMILES: CC(C)(C)OC(=O)NN=Cc2c[n+]([O-])c1ccccc1[n+]2([O-])
Standard InChI: InChI=1S/C14H16N4O4/c1-14(2,3)22-13(19)16-15-8-10-9-17(20)11-6-4-5-7-12(11)18(10)21/h4-9H,1-3H3,(H,16,19)/b15-8+
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
17987-99-4#8209
6795-27-3#8705
6804-07-5#8763
858394#27481
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.907; 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.

Ames Categorization
Dataset #6 · 118174-26-8