Molecule card · MolClass #9258

Ofloxacin

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

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: OfloxacinBlood Brain Barrier · compound_name
MolClass ID: 9258
InChIKey: LYAJZPCTCZPCPF-SNVBAGLBSA-N
Canonical SMILES: CC1COc2c(c(F)c(C(O)=O)c3C(=O)CCN1c23)N4CCN(C)CC4
Standard InChI: InChI=1S/C18H20FN3O4/c1-10-9-26-17-15-12(11(23)3-4-22(10)15)13(18(24)25)14(19)16(17)21-7-5-20(2)6-8-21/h3-4,10H,5-9H2,1-2H3,(H,24,25)/t10-/m1/s1
Stored Murcko scaffold: O1c2c(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.

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: 70.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.163; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Blood Brain Barrier
Dataset #7 · Ofloxacin