Molecule card · MolClass #6043
70458-92-3
70458-92-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- pefloxacinBlood Brain Barrier · compound_name
- MolClass ID
- 6043
- InChIKey
- FHFYDNQZQSQIAI-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C=C(C(=O)O)C(=O)c1cc(F)c(cc12)N3CCN(C)CC3
- Standard InChI
- InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
- Stored Murcko scaffold
- C1=CNc2cc(ccc2[CH]1)N3CCNCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.611
- 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.
Toxicity Benchmark
Dataset #5 · 70458-92-3
Ames Categorization
Dataset #6 · 70458-92-3
Blood Brain Barrier
Dataset #7 · pefloxacin