Molecule card · MolClass #53668
BTB 05562
BTB 05562: 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 05562Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53668
- InChIKey
- DJVLXJACVCBSDA-XFGNKMNKSA-N
- Canonical SMILES
- CC(=NNc1c(cc(cc1Cl)Cl)Cl)C(=NO)C(=O)Nc2ccccc2
- Standard InChI
- InChI=1S/C16H13Cl3N4O2/c1-9(21-22-15-12(18)7-10(17)8-13(15)19)14(23-25)16(24)20-11-5-3-2-4-6-11/h2-8,22,25H,1H3,(H,20,24)/b21-9+,23-14+
- Stored Murcko scaffold
- N(=C[CH][CH]Nc1ccccc1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.659 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.705
- 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 05562