Molecule card · MolClass #5484

56120-28-6

56120-28-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 5484
InChIKey: AJMWXYSMAMYAIT-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)c1ccc(cc1)NN=Nc2ccc(cc2)S(=O)(=O)O
Standard InChI: InChI=1S/C12H11N3O6S2/c16-22(17,18)11-5-1-9(2-6-11)13-15-14-10-3-7-12(8-4-10)23(19,20)21/h1-8H,(H,13,14)(H,16,17,18)(H,19,20,21)
Stored Murcko scaffold: N(=Nc1ccccc1)Nc2ccccc2

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.

136-35-6#4509
1914334#12581
1914941#12661
1915201#12691
1914139#12833
1914135#12834
1914129#13632
1914187#13731
1914312#13736
1914134#13738
1914458#16597
26671142#30187
14734145#41505
14730847#41546
14731982#42649
24823178#42937
14734320#43753
24814687#44520
17432519#48002

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.519; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 56120-28-6