Molecule card · MolClass #20683

2228

2228: 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: 20683
InChIKey: RQDNIYVNEBXRSK-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OCCN=C(N)N)NS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C16H20N4O3S/c1-12-9-13(11-14(10-12)23-8-7-19-16(17)18)20-24(21,22)15-5-3-2-4-6-15/h2-6,9-11,20H,7-8H2,1H3,(H4,17,18,19)
Stored Murcko scaffold: S(Nc1ccccc1)c2ccccc2

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.

2696970#10342
3622988#12199
1915158#12675
1915521#12759
1915573#12764
1919941#13411
1922907#13681
1014409#17281
299#18813
338#18851
2001#20472
2235#20690
3193#21610
3819#22192
4156#22513
4166#22520
4373#22722
4790#23118
0917-0078#24888
24823302#29524

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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.

Thrombin Molecule Binding
Dataset #14 · 2228