LOPAC 00068

Structure and identifiers

Imported compound names

PPADSCompound induced Neuronal Stem Cell Differentiation · compound_name

MolClass ID

904

InChIKey

PNFZSRRRZNXSMF-WUKNDPDISA-J

Canonical SMILES

Cc2nc(N=Nc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c2(O)

Standard InChI

InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/b17-16+

Stored Murcko scaffold

N(=Nc1ccccc1)c2ncccc2

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.

• LOPAC 01064#712
• LOPAC 01228#1079
• 1049682#11366
• 46500367#29803
• JFD 01902#57330
• [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OCc1c(N=Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)nc(C)c(O)c1C=O#153601
• [Na+].[Na+].[Na+].[O-]C(=O)c1ccc(cc1)N=Nc1nc(C)c(O)c(C=O)c1COP([O-])([O-])=O#154004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

15

CDK 2.12 · 2026-08-19

Hydrogen bond donors

1

CDK 2.12 · 2026-08-19

Rotatable bonds

8

CDK 2.12 · 2026-08-19

Topological polar surface area

288.3 Ų

CDK 2.12 · 2026-08-19

Molecular weight

507.349 g/mol

CDK 2.12 · 2026-08-19

XLogP

-1.202

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Compound induced Neuronal Stem Cell Differentiation

  Dataset #1 · 936