Structure of molecule 216

Molecule card · MolClass #216

LOPAC 00799

LOPAC 00799: 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
Cefsulodin sodium salt hydrateCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
216
InChIKey
SYLKGLMBLAAGSC-UHFFFAOYSA-M
Canonical SMILES
[H]C34(C(NC(=O)C(c1ccccc1)S(=O)(=O)[O-])C(=O)N4(C(C(=O)[O-])=C(C[n+]2ccc(cc2)C(N)=O)CS3))
Standard InChI
InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-1
Stored Murcko scaffold
S1CC(=CN2[CH]C(N[CH]Cc3ccccc3)C12)C[n+]4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
227.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
531.541 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.738
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 · 225