Molecule card · MolClass #18813

299

299: 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: 18813
InChIKey: KGKWPFQCTDXEMN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OCCCCCN)NS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C18H24N2O3S/c1-15-12-16(14-17(13-15)23-11-7-3-6-10-19)20-24(21,22)18-8-4-2-5-9-18/h2,4-5,8-9,12-14,20H,3,6-7,10-11,19H2,1H3
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
338#18851
2001#20472
2228#20683
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.365; 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 · 299