Molecule card · MolClass #80862

BTB 11084

BTB 11084: 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 11084Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80862
InChIKey: PJCBWJIHDGZRQV-DGMRHLKASA-N
Canonical SMILES: CN(C=CC=C4c1ccccc1C(c2ccccc2)=C4(c3ccccc3))c5ccccc5
Standard InChI: InChI=1S/C31H25N/c1-32(26-18-9-4-10-19-26)23-13-22-29-27-20-11-12-21-28(27)30(24-14-5-2-6-15-24)31(29)25-16-7-3-8-17-25/h2-23H,1H3/b23-13+,29-22+
Stored Murcko scaffold: c1ccc(cc1)NC=CC=C2c3ccccc3C(c4ccccc4)=C2c5ccccc5

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=C1C(c2ccccc2)=C(c2ccccc2)c2ccccc21)c1ccccc1#151770

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.11; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 11084