Molecule card · MolClass #80361
BTB 14852
BTB 14852: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BTB 14852Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80361
- InChIKey
- RYONAOWCIYPQCJ-LBPAWUGGSA-N
- Canonical SMILES
- Cl.O=C3c4ccccc4(OC(c1ccccc1)C3(NCc2ccccc2))
- Standard InChI
- InChI=1S/C22H19NO2.ClH/c24-21-18-13-7-8-14-19(18)25-22(17-11-5-2-6-12-17)20(21)23-15-16-9-3-1-4-10-16;/h1-14,20,22-23H,15H2;1H/t20-,22+;/m1./s1
- Stored Murcko scaffold
- O1c2ccccc2[CH]C(NCc3ccccc3)C1c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.853 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.457
- 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 14852