Molecule card · MolClass #80832
BTB 05131
BTB 05131: 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 05131Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80832
- InChIKey
- DMACFGBJUWHXPO-RMKNXTFCSA-N
- Canonical SMILES
- N#CC(=Cc1c(cccc1Cl)Cl)C(=O)Nc2ccc(F)cc2(F)
- Standard InChI
- InChI=1S/C16H8Cl2F2N2O/c17-12-2-1-3-13(18)11(12)6-9(8-21)16(23)22-15-5-4-10(19)7-14(15)20/h1-7H,(H,22,23)/b9-6+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]Nc2ccccc2
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 01199#986
- LOPAC 00430#1065
- LOPAC 01230#1111
- SB-366791#2086
- Tranilast#2357
- 1913380#11370
- 1921540#13563
- 1922489#13628
- 4100-0663#24698
- 22407378#50108
- 22405639#50145
- JP 00319#66577
- O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1#150812
- N#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc1F#151762
- COc1ccc(C=CC(=O)Nc2cccc(c2)C(F)(F)F)cc1#152326
- Oc1ccc(cc1O)C=C(C#N)C(=O)Nc1ccccc1#153782
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 52.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.472
- 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 05131