Structure of molecule 1301

Molecule card · MolClass #1301

Cefmetazole sodium salt

Cefmetazole 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
Cefmetazole sodium saltFlucanozole Synergizer · compound_name
23666711P.falciparum Sensitivity · compound_name
855824Mitochondrial Fusion · compound_name
MolClass ID
1301
InChIKey
SNBUBQHDYVFSQF-HIFRSBDPSA-M
Canonical SMILES
COC3(NC(=O)CSCC#N)(C(=O)N2C(C(=O)[O-])=C(CSc1nnnn1(C))CSC23)
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/t13-,15+/m1/s1
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.

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 Ų
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.

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

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Cefmetazole sodium salt

  • P.falciparum Sensitivity

    Dataset #8 · 23666711

  • Mitochondrial Fusion

    Dataset #19 · 855824