Molecule card · MolClass #80307

BTB 01259

BTB 01259: 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 01259Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80307
InChIKey: ZGGLALWTOCSQNP-JOFLXYQRSA-N
Canonical SMILES: CCOC(=O)CCc2cc(N=Cc1cc(ccc1(O))Br)c(O)c(c2)N=Cc3cc(ccc3(O))Br
Standard InChI: InChI=1S/C25H22Br2N2O5/c1-2-34-24(32)8-3-15-9-20(28-13-16-11-18(26)4-6-22(16)30)25(33)21(10-15)29-14-17-12-19(27)5-7-23(17)31/h4-7,9-14,30-31,33H,2-3,8H2,1H3/b28-13+,29-14+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(N=Cc3ccccc3)c2

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.

1914835#12632
1914887#13582
CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1#150752
CCOC(=O)CCc1cc(N=Cc2cc(Cl)cc(Cl)c2O)c(O)c(c1)N=Cc1cc(Cl)cc(Cl)c1O#154167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.448; 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 01259