Molecule card · MolClass #291

LOPAC 00772

LOPAC 00772: 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: Cephalothin sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 291
InChIKey: XIURVHNZVLADCM-UHFFFAOYSA-M
Canonical SMILES: [H]C23(C(NC(=O)Cc1cccs1)C(=O)N3(C(C(=O)[O-])=C(COC(C)=O)CS2))
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)/p-1
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.

Cefoxitin sodium salt#1289
Cephalothin sodium salt#1785
103186843#25487
[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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.684; 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.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 303