72-57-1

Structure and identifiers

MolClass ID

3801

InChIKey

ZBNARPCCDMHDDV-UHFFFAOYSA-N

Canonical SMILES

Cc3cc(ccc3(N=Nc1c(O)c2c(N)cc(cc2(cc1S(=O)(=O)O))S(=O)(=O)O))c6ccc(N=Nc4c(O)c5c(N)cc(cc5(cc4S(=O)(=O)O))S(=O)(=O)O)c(C)c6

Standard InChI

InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

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
• 6449-35-0#5469
• 2429-71-2#6227
• 573-58-0#6461
• 2429-73-4#7021
• 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

20

CDK 2.12 · 2026-08-19

Hydrogen bond donors

8

CDK 2.12 · 2026-08-19

Rotatable bonds

9

CDK 2.12 · 2026-08-19

Topological polar surface area

392.94 Ų

CDK 2.12 · 2026-08-19

Molecular weight

872.884 g/mol

CDK 2.12 · 2026-08-19

XLogP

3.112

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Toxicity Benchmark

  Dataset #5 · 72-57-1