Molecule card · MolClass #80851
BTB 07090
BTB 07090: 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 07090Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80851
- InChIKey
- WQYJBGFEKSKUKD-KPKJPENVSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(cc1Cl)Cl)c2ccc(O)cc2
- Standard InChI
- InChI=1S/C15H9Cl2NO/c16-13-4-1-11(15(17)8-13)7-12(9-18)10-2-5-14(19)6-3-10/h1-8,19H/b12-7+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccccc2
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.
- LOPAC 01042#697
- LOPAC 01122#842
- LOPAC 00461#1030
- LOPAC 00203#1115
- Diethylstilbestrol#1851
- PINOSYLVIN METHYL ETHER#2072
- TRIACETYLRESVERATROL#2122
- DIETHYLSTILBESTROL#2144
- RESVERATROL#2159
- RESVERATROL 4'-METHYL ETHER#2204
- N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide#2352
- MG 624#2356
- 74518-99-3#2471
- 81-11-8#2723
- 130-80-3#2874
- 108618-29-7#3419
- 118745-12-3#3965
- 843-23-2#4008
- 621-96-5#4300
- 4309-66-4#5204
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.144 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.713
- 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 07090