Molecule card · MolClass #9311
rufloxacin
rufloxacin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- rufloxacinBlood Brain Barrier · compound_name863768Mitochondrial Fusion · compound_name
- MolClass ID
- 9311
- InChIKey
- NJCJBUHJQLFDSW-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2c(F)cc3C(=O)C(CN4CCSc2c34)C(O)=O
- Standard InChI
- InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)
- Stored Murcko scaffold
- S1c2c(ccc3[CH]C=CN(c32)CC1)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.774
- 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 · rufloxacin
Mitochondrial Fusion
Dataset #19 · 863768