Molecule card · MolClass #9189
Nafcillin
Nafcillin: 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
- NafcillinBlood Brain Barrier · compound_name
- MolClass ID
- 9189
- InChIKey
- HAEWKIPTUWNAGU-TXPKVOOTSA-N
- Canonical SMILES
- CCOc4ccc1ccccc1c4(C(=O)NC3C2N(C(C(=O)O)C(C)(C)S2)[C-]3(=O))
- Standard InChI
- InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/q-1/t15-,16-,19+/m0/s1
- Stored Murcko scaffold
- S1CCN2[CH-]C(N[CH]c3cccc4ccccc43)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
- 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
- 415.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.109
- 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 · Nafcillin