Molecule card · MolClass #9212
Carbenicillin
Carbenicillin: 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
- CarbenicillinBlood Brain Barrier · compound_name
- MolClass ID
- 9212
- InChIKey
- GZZSMSBGWUCDEM-AYGWYOGXSA-N
- Canonical SMILES
- CC3(C)(C(C(=O)O)N2C(C(NC(=O)C(C(=O)O)c1ccccc1)[C-]2(=O))S3)
- Standard InChI
- InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/q-1/t9-,10-,11-,14+/m0/s1
- Stored Murcko scaffold
- S1CCN2[CH-]C(N[CH]Cc3ccccc3)C12
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.665
- 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.
Blood Brain Barrier
Dataset #7 · Carbenicillin