Molecule card · MolClass #80863

BTB 11110

BTB 11110: 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 11110Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80863
InChIKey: BWYUTAABVWWPQU-OBUCEREZSA-N
Canonical SMILES: CN(C=CC=CC=C2c1ccccc1c3ccccc23)c4ccccc4
Standard InChI: InChI=1S/C25H21N/c1-26(20-12-4-2-5-13-20)19-11-3-6-14-21-22-15-7-9-17-24(22)25-18-10-8-16-23(21)25/h2-19H,1H3/b6-3+,19-11+
Stored Murcko scaffold: C(C=CNc1ccccc1)=CC=C2c3ccccc3-c4ccccc24

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.

CN(C=CC=CC=C1c2ccccc2-c2ccccc21)c1ccccc1#151771

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.334; 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 11110