Molecule card · MolClass #1286
Cefamandole sodium salt
Cefamandole 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
- Cefamandole sodium saltFlucanozole Synergizer · compound_name855600Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1286
- InChIKey
- OLVCFLKTBJRLHI-AXAPSJFSSA-M
- Canonical SMILES
- Cn1nnnc1SCC=3CSC4C(NC(=O)C(O)c2ccccc2)C(=O)N4(C=3(C(=O)[O-]))
- Standard InChI
- InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-1/t11-,13-,16-/m1/s1
- Stored Murcko scaffold
- n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]Cc4ccccc4)C3SC2
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.
- Ceforanide#1870
- NCc1ccccc1CC(=O)NC1C2SCC(CSc3nnnn3CC(O)=O)=C(N2C1=O)C(O)=O#155057
- [Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)C(O)c1ccccc1)C2=O#155218
- Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1.[Na+]#155865
- [Na+].[O-]S(=O)(=O)Cn1nnnc1SCC1CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C=1C(O)=O#156152
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 203.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.281
- 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 · Cefamandole sodium salt
Antifungal Pump Inhibitors
Dataset #18 · 855600