Molecule card · MolClass #223

LOPAC 00786

LOPAC 00786: 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: Cefmetazole sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 223
InChIKey: SNBUBQHDYVFSQF-UHFFFAOYSA-M
Canonical SMILES: [H]C13(N(C(=O)C1(NC(=O)CSCC#N)(OC))C(C(=O)[O-])=C(CSc2nnnn2(C))CS3)
Standard InChI: InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-1
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]CC3SC2

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.

Cefmetazole sodium salt#1301
84305-41-9#2662
1067#14897
[Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)CSCC#N)(OC)C2=O#153916

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 242.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.449; 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 · 232