Molecule card · MolClass #80373
CD 02745
CD 02745: 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
- CD 02745Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80373
- InChIKey
- GTKSCVIWODPRPD-OVCLIPMQSA-N
- Canonical SMILES
- COCCCNC(NN=Cc1cc(ccc1(O))Br)=S
- Standard InChI
- InChI=1S/C12H16BrN3O2S/c1-18-6-2-5-14-12(19)16-15-8-9-7-10(13)3-4-11(9)17/h3-4,7-8,17H,2,5-6H2,1H3,(H2,14,16,19)/b15-8+
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.358
- 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 · CD 02745