Molecule card · MolClass #25487

103186843

103186843: 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: 103186843Liver Toxcicity · compound_name
MolClass ID: 25487
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Canonical SMILES: CC(=O)OCC=2CSC3C(NC(=O)Cc1cccs1)C(=O)N3(C=2(C(=O)O))
Standard InChI: InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
Stored Murcko scaffold: s1cccc1C[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 00772#291
Cefoxitin sodium salt#1289
Cephalothin sodium salt#1785
[Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)Cc1sccc1)C2=O#153909
[Na+].[O-]C(=O)C1N2C(SCC=1COC(N)=O)C(NC(=O)Cc1sccc1)(OC)C2=O#155107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.203; 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 · 103186843