Molecule card · MolClass #9197
Phenoxymethylpenicillin
Phenoxymethylpenicillin: 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
- PhenoxymethylpenicillinBlood Brain Barrier · compound_name
- MolClass ID
- 9197
- InChIKey
- NPTBFNQJYXYCLJ-SGMGOOAPSA-N
- Canonical SMILES
- CC3(C)(C(C(=O)O)N2C(C(NC(=O)COc1ccccc1)[C-]2(=O))S3)
- Standard InChI
- InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/q-1/t11-,12-,14+/m0/s1
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NC2[CH-]N3CCSC32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.187
- 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 · Phenoxymethylpenicillin