Molecule card · MolClass #81361
SP 00110
SP 00110: 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
- SP 00110Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81361
- InChIKey
- WCJWBMIJWLKZDS-CMDGGOBGSA-N
- Canonical SMILES
- Cc1oc(cc1C(=O)C=CN(C)C)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H16ClNO2/c1-11-14(15(19)8-9-18(2)3)10-16(20-11)12-4-6-13(17)7-5-12/h4-10H,1-3H3/b9-8+
- Stored Murcko scaffold
- o1cccc1-c2ccccc2
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.
- 3214774#11745
- 3215384#11782
- 1913204#12454
- 1914727#12659
- 1921412#13555
- 1950869#17282
- 1933088#17355
- 17508811#31640
- 22402328#34921
- 24792362#42310
- 4257541#45833
- 14739543#51535
- RJC 00994#59604
- JFD 02882#65729
- 5238286#70516
- SEW 04774#81345
- COC(=O)C=C1OC(c2ccc(OC)cc2)=CC1=O#150849
- COC(=O)C=C1OC(c2ccc(Cl)cc2)=CC1=O#151834
- Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C=CN(C)C#151892
- CC(=O)c1oc(cc1)c1ccc(Cl)c(Cl)c1#154432
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.845
- 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 · SP 00110