13816

Structure and identifiers

Imported compound names

13816HSP90 PPI Inhibition · compound_name

MolClass ID

11220

InChIKey

PYPYDHUIORYEHW-HVMBLDELSA-L

Canonical SMILES

Cc3cc(ccc3(N=Nc1cc(c2ccccc2(c1(N)))S(=O)(=O)[O-]))c6ccc(N=Nc4cc(c5ccccc5(c4(N)))S(=O)(=O)[O-])c(C)c6

Standard InChI

InChI=1S/C34H28N6O6S2/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)/p-2/b39-37+,40-38+

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
• 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
• 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

12

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

7

CDK 2.12 · 2026-08-19

Topological polar surface area

232.64 Ų

CDK 2.12 · 2026-08-19

Molecular weight

678.74 g/mol

CDK 2.12 · 2026-08-19

XLogP

6.736

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• HSP90 PPI Inhibition

  Dataset #9 · 13816