LOPAC 01088

Structure and identifiers

Imported compound names

NF449 octasodium saltCompound induced Neuronal Stem Cell Differentiation · compound_name

6093161P.falciparum Sensitivity · compound_name

4469HSP90 PPI Inhibition · compound_name

MolClass ID

795

InChIKey

FXAIVMYRMNONEG-UHFFFAOYSA-F

Canonical SMILES

O=C(Nc1cc(cc(c1)C(=O)Nc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])Nc4cc(cc(c4)C(=O)Nc5ccc(cc5S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)Nc6ccc(cc6S(=O)(=O)[O-])S(=O)(=O)[O-]

Standard InChI

InChI=1S/C41H32N6O29S8/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/p-8

Stored Murcko scaffold

c1ccc(cc1)N[CH]c2cc([CH]Nc3ccccc3)cc(c2)N[CH]Nc4cc([CH]Nc5ccccc5)cc([CH]Nc6ccccc6)c4

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+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)C(=O)Nc3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)cc(c2)C(=O)Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c(c1)S([O-])(=O)=O#154015

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

35

CDK 2.12 · 2026-08-19

Hydrogen bond donors

6

CDK 2.12 · 2026-08-19

Rotatable bonds

24

CDK 2.12 · 2026-08-19

Topological polar surface area

682.17 Ų

CDK 2.12 · 2026-08-19

Molecular weight

1321.182 g/mol

CDK 2.12 · 2026-08-19

XLogP

0.266

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Compound induced Neuronal Stem Cell Differentiation

  Dataset #1 · 825

• P.falciparum Sensitivity

  Dataset #8 · 6093161

• HSP90 PPI Inhibition

  Dataset #9 · 4469