Molecule card · MolClass #2339
CLOXACILLIN SODIUM
CLOXACILLIN SODIUM: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CLOXACILLIN SODIUMCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2339
- InChIKey
- LQOLIRLGBULYKD-CPUCHLNUSA-M
- Canonical SMILES
- Cc2onc(c1ccccc1Cl)c2C(=O)NC3C(=O)N4C(C(=O)[O-])C(C)(C)SC34
- Standard InChI
- InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-1/t13-,14-,17+/m1/s1
- Stored Murcko scaffold
- n1occ([CH]NC2[CH]N3CCSC32)c1-c4ccccc4
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.
- Cloxacillin sodium salt#1767
- Dicloxacillin sodium salt#1768
- Flucloxacillin sodium#1969
- OXACILLIN SODIUM#2228
- 1337#16241
- 103510783#25328
- 103192796#25395
- 24782965#40362
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(F)cccc1Cl)C2=O#155118
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1ccccc1Cl)C2=O#155438
- O.[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl)C2=O#155439
- Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]#155761
- Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]#155789
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.875 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.555
- 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.
Compound accumulation in C. elegans
Dataset #4 · -9.76228745809662