1922569

Structure and identifiers

MolClass ID

13643

InChIKey

GRUJFJUZJHYCKW-UITAMQMPSA-N

Canonical SMILES

OC(=O)CN2C(=O)C(=Cc1cccc(c1)Br)SC2=S

Standard InChI

InChI=1S/C12H8BrNO3S2/c13-8-3-1-2-7(4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/b9-5-

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
• 1913474#12568
• 1922374#13611
• 1922484#13626
• 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

3

CDK 2.12 · 2026-08-19

Topological polar surface area

115 Ų

CDK 2.12 · 2026-08-19

Molecular weight

358.233 g/mol

CDK 2.12 · 2026-08-19

XLogP

-1.097

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Xenopus Actin Polymerization

  Dataset #12 · 1922569