Structure of molecule 1289

Molecule card · MolClass #1289

Cefoxitin sodium salt

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Cefoxitin sodium saltFlucanozole Synergizer · compound_name
56422171Antifungal Pump Inhibitors · compound_name
8139890Mitochondrial Fusion · compound_name
MolClass ID
1289
InChIKey
WZOZEZRFJCJXNZ-ZBFHGGJFSA-M
Canonical SMILES
COC3(NC(=O)Cc1cccs1)(C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CSC23)
Standard InChI
InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-1/t14-,16+/m1/s1
Stored Murcko scaffold
s1cccc1C[CH]NC2[CH]N3C=CCSC32

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
10
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
204.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.928
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 · Cefoxitin sodium salt

  • Antifungal Pump Inhibitors

    Dataset #18 · 56422171

  • Mitochondrial Fusion

    Dataset #19 · 8139890