Molecule card · MolClass #9213

Cefradine

Cefradine: 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: CefradineBlood Brain Barrier · compound_name
MolClass ID: 9213
InChIKey: RDLPVSKMFDYCOR-PGUXBMHVSA-N
Canonical SMILES: CC=2CSC3C(NC(=O)C(N)C=1CC=CCC=1)C(=O)N3(C=2C(O)=O)
Standard InChI: InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m0/s1
Stored Murcko scaffold: S1CC=CN2[CH]C(N[CH]CC3=CCC=CC3)C12

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 00802#1117
169373#9631
3177463#16125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.296; 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.

Blood Brain Barrier
Dataset #7 · Cefradine