Molecule card · MolClass #7682

23696-28-8

23696-28-8: 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: 7682
InChIKey: TURHTASYUMWZCC-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C(=O)NCCO)[n+]([O-])c1ccccc1[n+]2([O-])
Standard InChI: InChI=1S/C12H13N3O4/c1-8-11(12(17)13-6-7-16)15(19)10-5-3-2-4-9(10)14(8)18/h2-5,16H,6-7H2,1H3,(H,13,17)
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.

118174-26-8#7820
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 263.25 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.05; 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 · 23696-28-8