Structure of molecule 1789

Molecule card · MolClass #1789

Cefazolin sodium salt

Cefazolin sodium salt: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Cefazolin sodium saltFlucanozole Synergizer · compound_name
23675322P.falciparum Sensitivity · compound_name
MolClass ID
1789
InChIKey
MLYYVTUWGNIJIB-BXKDBHETSA-M
Canonical SMILES
Cc4nnc(SCC=2CSC3C(NC(=O)Cn1cnnn1)C(=O)N3(C=2(C(=O)[O-])))s4
Standard InChI
InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-1/t9-,12-/m1/s1
Stored Murcko scaffold
n1ncn(n1)C[CH]NC2[CH]N3C=C(CSc4nncs4)CSC32

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
237.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
453.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.202
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Cefazolin sodium salt

  • P.falciparum Sensitivity

    Dataset #8 · 23675322