Molecule card · MolClass #1712
Cefotaxime sodium salt
Cefotaxime 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 modelsStructure and identifiers
- Imported compound names
- Cefotaxime sodium saltFlucanozole Synergizer · compound_name10695961P.falciparum Sensitivity · compound_name
- MolClass ID
- 1712
- InChIKey
- GPRBEKHLDVQUJE-QSWIMTSFSA-M
- Canonical SMILES
- CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c3csc(N)n3
- Standard InChI
- InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1
- Stored Murcko scaffold
- n1cscc1[CH][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.
- LOPAC 00795#234
- Cefixime#1869
- 103175310#25482
- 49648844#26351
- AZM757#92739
- [Na+].[O-]C(=O)C1N2C(SCC=1COC(C)=O)C(NC(=O)C(=NOC)c1csc(N)n1)C2=O#153919
- Nc1scc(n1)C(=NOCC(O)=O)C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O#155056
- Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1#156070
- C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1#156071
- COCC1CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C=1C(=O)OC(C)OC(=O)OC(C)C#156160
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
- 229.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.027
- 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 · Cefotaxime sodium salt
P.falciparum Sensitivity
Dataset #8 · 10695961