Molecule card · MolClass #25482

103175310

103175310: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103175310Liver Toxcicity · compound_name
MolClass ID: 25482
InChIKey: GPRBEKHLDVQUJE-VINNURBNSA-N
Canonical SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c3csc(N)n3
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)/b20-9+/t10-,14-/m1/s1
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.

LOPAC 00795#234
Cefotaxime sodium salt#1712
Cefixime#1869
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 227.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.546; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103175310