Structure of molecule 1235

Molecule card · MolClass #1235

fleroxacin

fleroxacin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
fleroxacinCaco2 Penetration · compound_name
fleroxacinBlood Brain Barrier · compound_name
MolClass ID
1235
InChIKey
XBJBPGROQZJDOJ-UHFFFAOYSA-N
Canonical SMILES
CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3(c2(F)))C(O)=O
Standard InChI
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
64.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.977
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.

  • Caco2 Penetration

    Dataset #2 · fleroxacin

  • Toxicity Benchmark

    Dataset #5 · 79660-72-3

  • Ames Categorization

    Dataset #6 · 79660-72-3

  • Blood Brain Barrier

    Dataset #7 · fleroxacin