Molecule card · MolClass #9282
difloxacin
difloxacin: 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
- difloxacinBlood Brain Barrier · compound_name
- MolClass ID
- 9282
- InChIKey
- NOCJXYPHIIZEHN-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2cc4c(cc2(F))C(=O)C(CN4(c3ccc(F)cc3))C(O)=O
- Standard InChI
- InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]c3ccc(cc32)N4CCNCC4
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.51
- 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 · difloxacin