Molecule card · MolClass #5733
87633-43-0
87633-43-0: 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
- MolClass ID
- 5733
- InChIKey
- RDFYKYSMKHNJGY-UHFFFAOYSA-N
- Canonical SMILES
- COCC2C=C1c4cccc3c4(c(CC1N(C)C2)cn3(C))
- Standard InChI
- InChI=1S/C18H22N2O/c1-19-9-12(11-21-3)7-15-14-5-4-6-16-18(14)13(8-17(15)19)10-20(16)2/h4-7,10,12,17H,8-9,11H2,1-3H3
- Stored Murcko scaffold
- c1cc2[nH]cc3c2c(c1)C4=CCCNC4C3
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 00289#683
- LOPAC 01021#713
- LOPAC 01038#726
- LOPAC 00550#791
- Lysergol#1471
- Lisuride (S)(-)#1553
- Methylergometrine maleate#1655
- 87633-43-0#8649
- 24867517#9675
- 24867510#9755
- 24824134#35593
- 855989#36114
- CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)C=CC(O)=O#153844
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.463
- 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.
Toxicity Benchmark
Dataset #5 · 87633-43-0