Molecule card · MolClass #18851

338

338: 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: 18851
InChIKey: BYQIFUFIJFYNNL-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OCCCCCCN=C(N)N)NS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C20H28N4O3S/c1-16-13-17(24-28(25,26)19-9-5-4-6-10-19)15-18(14-16)27-12-8-3-2-7-11-23-20(21)22/h4-6,9-10,13-15,24H,2-3,7-8,11-12H2,1H3,(H4,21,22,23)
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
2001#20472
2228#20683
2235#20690
3193#21610
3819#22192
4156#22513
4166#22520
4373#22722
4790#23118
0917-0078#24888
24823302#29524

View all molecules with this scaffold →

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · 338