Molecule card · MolClass #80372
CD 02744
CD 02744: 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 02744Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80372
- InChIKey
- VORGXWCQEJRSQU-FRKPEAEDSA-N
- Canonical SMILES
- COCCCNC(NN=Cc1cc(cc(c1(O))Cl)Cl)=S
- Standard InChI
- InChI=1S/C12H15Cl2N3O2S/c1-19-4-2-3-15-12(20)17-16-7-8-5-9(13)6-10(14)11(8)18/h5-7,18H,2-4H2,1H3,(H2,15,17,20)/b16-7+
- 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
- 336.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.804
- 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 02744