Molecule card · MolClass #80864

BTB 11228

BTB 11228: 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: BTB 11228Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80864
InChIKey: SYNMRWNNTMNUCR-VBHBRTPISA-N
Canonical SMILES: FC(F)(F)c1ccc(cc1)N=CC=C(Nc2ccc(cc2)C(F)(F)F)c3ccc(cc3)Br
Standard InChI: InChI=1S/C23H15BrF6N2/c24-18-7-1-15(2-8-18)21(32-20-11-5-17(6-12-20)23(28,29)30)13-14-31-19-9-3-16(4-10-19)22(25,26)27/h1-14,32H/b21-13+,31-14+
Stored Murcko scaffold: N(=CC=C(Nc1ccccc1)c2ccccc2)c3ccccc3

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.

FC(F)(F)c1ccc(N=CC=C(Nc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1#151772

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.833; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 11228