2429-73-4

Structure and identifiers

MolClass ID

7021

InChIKey

JDKKCKKFTIMFFD-UHFFFAOYSA-N

Canonical SMILES

Nc5ccc6cc(c(N=Nc1ccc(cc1)c2ccc(cc2)N=Nc3c(O)c4c(N)cc(cc4(cc3S(=O)(=O)O))S(=O)(=O)O)c(O)c6(c5))S(=O)(=O)O

Standard InChI

InChI=1S/C32H24N6O11S3/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)

Stored Murcko scaffold

N(=Nc1ccc2ccccc2c1)c3ccc(cc3)-c4ccc(N=Nc5ccc6ccccc6c5)cc4

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.

• 2150-54-1#2539
• 314-13-6#2752
• 992-59-6#3525
• 72-57-1#3801
• 6449-35-0#5469
• 2429-71-2#6227
• 573-58-0#6461
• 6449-35-0#7502
• 2429-71-2#8553
• 2150-54-1#8820
• 2429-73-4#8851
• 2610-05-1#8854
• 314-13-6#8858
• 573-58-0#8865
• 72-57-1#8869
• 13816#11220
• 103770695#25125
• 103616862#25182
• [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc(c2ccc(N=Nc3ccc(cc3OC)c3ccc(N=Nc4ccc5c(cc(c(N)c5c4O)S([O-])(=O)=O)S([O-])(=O)=O)c(OC)c3)c(O)c2c1N)S([O-])(=O)=O#155399

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

17

CDK 2.12 · 2026-08-19

Hydrogen bond donors

7

CDK 2.12 · 2026-08-19

Rotatable bonds

8

CDK 2.12 · 2026-08-19

Topological polar surface area

330.19 Ų

CDK 2.12 · 2026-08-19

Molecular weight

764.766 g/mol

CDK 2.12 · 2026-08-19

XLogP

4.066

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Toxicity Benchmark

  Dataset #5 · 2429-73-4