1913474

Structure and identifiers

MolClass ID

12568

InChIKey

IFEXFWPCHBOSRU-POHAHGRESA-N

Canonical SMILES

COc1ccc(cc1)C=C2C(=O)N(CC(=O)O)C(=S)S2

Standard InChI

InChI=1S/C13H11NO4S2/c1-18-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(19)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-

Stored Murcko scaffold

[N]1[CH]SC([CH]1)=Cc2ccccc2

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.

• 1913256#11275
• 1913258#11277
• 1922374#13611
• 1922484#13626
• 1922569#13643
• 1941678#18073
• 17517386#43199
• 17517384#47349
• 24786082#49735
• CCCC(N1C(=S)SC(=Cc2ccc(Cl)cc2Cl)C1=O)C(O)=O#152352
• [O-][N+](=O)c1cc(Br)c(O)c(C=C2SC(=S)N(CC)C2=O)c1#153313
• CCOc1cc(ccc1O)C=C1SC(=S)N(CCCC(O)=O)C1=O#153327
• COc1ccc(OC)c(c1)C=C1SC(=S)N(CC(O)=O)C1=O#153340
• CC(C)C(N1C(=S)SC(=Cc2c(Cl)cccc2Cl)C1=O)C(O)=O#153472
• CCN1C(=S)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O#153512
• CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O#153546
• CCN(CC)c1ccc(C=C2SC(=S)N(C)C2=O)c(O)c1#153564

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

4

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

4

CDK 2.12 · 2026-08-19

Topological polar surface area

124.23 Ų

CDK 2.12 · 2026-08-19

Molecular weight

309.363 g/mol

CDK 2.12 · 2026-08-19

XLogP

-1.141

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Xenopus Actin Polymerization

  Dataset #12 · 1913474