Structure of molecule 8226

Molecule card · MolClass #8226

100986-85-4

100986-85-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
LevofloxacinBlood Brain Barrier · compound_name
103165325Liver Toxcicity · compound_name
MolClass ID
8226
InChIKey
GSDSWSVVBLHKDQ-JTQLQIEISA-N
Canonical SMILES
CC1COc3c(c(F)cc2C(=O)C(=CN1c23)C(O)=O)N4CCN(C)CC4
Standard InChI
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/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
73.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.353
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.

  • Ames Categorization

    Dataset #6 · 100986-85-4

  • Blood Brain Barrier

    Dataset #7 · Levofloxacin

  • Liver Toxcicity

    Dataset #17 · 103165325