Molecule card · MolClass #81101
ML 00449
ML 00449: 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
- ML 00449Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81101
- InChIKey
- YHXFYJCGJFUPBR-UHFFFAOYSA-N
- Canonical SMILES
- Cl.O=C5Nc1ccc(cc1C5(=NNc2nc(cs2)c3ccc(cc3)c4ccccc4))Br
- Standard InChI
- InChI=1S/C23H15BrN4OS.ClH/c24-17-10-11-19-18(12-17)21(22(29)25-19)27-28-23-26-20(13-30-23)16-8-6-15(7-9-16)14-4-2-1-3-5-14;/h1-13H,(H,26,28)(H,25,27,29);1H
- Stored Murcko scaffold
- N(Nc1nc(cs1)-c2ccc(cc2)-c3ccccc3)=C4[CH]Nc5ccccc45
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 511.823 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.294
- 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 · ML 00449