LOPAC 00795

Structure and identifiers

Imported compound names

Cefotaxime sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name

MolClass ID

234

InChIKey

GPRBEKHLDVQUJE-UKWGHVSLSA-M

Canonical SMILES

[H]C23(C(NC(=O)C(=NOC)c1csc(N)n1)C(=O)N3(C(C(=O)[O-])=C(COC(C)=O)CS2))

Standard InChI

InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-

Stored Murcko scaffold

n1cscc1[CH][CH]NC2[CH]N3C=CCSC32

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.

• Cefotaxime sodium salt#1712
• Cefixime#1869
• 103175310#25482
• 49648844#26351
• AZM757#92739
• [Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)C(=NOC)c1csc(N)n1)C2=O#153919
• Nc1scc(n1)C(=NOCC(O)=O)C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O#155056
• Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1#156070
• C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1#156071
• COCC1CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C=1C(=O)OC(C)OC(=O)OC(C)C#156160

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

10

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

9

CDK 2.12 · 2026-08-19

Topological polar surface area

229.88 Ų

CDK 2.12 · 2026-08-19

Molecular weight

454.46 g/mol

CDK 2.12 · 2026-08-19

XLogP

-1.027

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Compound induced Neuronal Stem Cell Differentiation

  Dataset #1 · 244