Molecule card · MolClass #21610

3193

3193: 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: 21610
InChIKey: JAYCTIMFJZKGNB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OCCCCN)NS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C17H22N2O3S/c1-14-11-15(13-16(12-14)22-10-6-5-9-18)19-23(20,21)17-7-3-2-4-8-17/h2-4,7-8,11-13,19H,5-6,9-10,18H2,1H3
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
2228#20683
2235#20690
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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.

Thrombin Molecule Binding
Dataset #14 · 3193