Molecule card · MolClass #371

LOPAC 00801

LOPAC 00801: 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: Cephapirin sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 371
InChIKey: UQLLWWBDSUHNEB-UHFFFAOYSA-M
Canonical SMILES: [H]C23(C(NC(=O)CSc1ccncc1)C(=O)N3(C(C(=O)[O-])=C(COC(C)=O)CS2))
Standard InChI: InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1
Stored Murcko scaffold: n1ccc(SC[CH]NC2[CH]N3C=CCSC32)cc1

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.

23675312#9392
[Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)CSc1ccncc1)C2=O#153922

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 179.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.566; 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 · 384