LOPAC 01195

Structure and identifiers

Imported compound names

Reactive Blue 2Compound induced Neuronal Stem Cell Differentiation · compound_name

6604161P.falciparum Sensitivity · compound_name

6604161HSP90 PPI Inhibition · compound_name

MolClass ID

975

InChIKey

IYZXGLGVLYBKAI-UHFFFAOYSA-K

Canonical SMILES

Nc4c(cc(Nc3ccc(Nc2nc(Nc1ccc(cc1)S(=O)(=O)[O-])nc(n2)Cl)c(c3)S(=O)(=O)[O-])c5C(=O)c6ccccc6(C(=O)c45))S(=O)(=O)[O-]

Standard InChI

InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-5-8-15(9-6-13)49(40,41)42)37-29(36-27)34-18-10-7-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-3-1-2-4-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3

Stored Murcko scaffold

n1cnc(nc1Nc2ccccc2)Nc3ccc(cc3)Nc4cccc5cc6ccccc6cc54

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.

• [Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(Nc4cc(c(N)c5c(=O)c6ccccc6c(=O)c45)S([O-])(=O)=O)cc3S([O-])(=O)=O)n2)cc1#154061

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

18

CDK 2.12 · 2026-08-19

Hydrogen bond donors

4

CDK 2.12 · 2026-08-19

Rotatable bonds

9

CDK 2.12 · 2026-08-19

Topological polar surface area

331.66 Ų

CDK 2.12 · 2026-08-19

Molecular weight

771.138 g/mol

CDK 2.12 · 2026-08-19

XLogP

3.327

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Compound induced Neuronal Stem Cell Differentiation

  Dataset #1 · 1012

• P.falciparum Sensitivity

  Dataset #8 · 6604161

• HSP90 PPI Inhibition

  Dataset #9 · 6604161