Molecule card · MolClass #23917
ZINC01591045
ZINC01591045: 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
- ZINC01591045Metabolite Likeness · compound_name
- MolClass ID
- 23917
- InChIKey
- RGXMRVWAYISLTG-SCZZXKLOSA-N
- Canonical SMILES
- CC(=C)CC1(C)(C(O)CCC1(=O))
- Standard InChI
- InChI=1S/C10H16O2/c1-7(2)6-10(3)8(11)4-5-9(10)12/h8,11H,1,4-6H2,2-3H3/t8-,10+/m1/s1
- Stored Murcko scaffold
- [CH]1CCCC1
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.
- Alprostadil#1945
- 55028-70-1#5365
- 2520-60-7#6533
- 29916-56-1#7512
- 55028-70-1#8245
- 1919398#13331
- 103184407#25416
- 103176817#25427
- 846669#28253
- CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O#155102
- CCCCCC1C(=O)CCC1CC(=O)O#155957
- CCCCCC1C(=O)CCC1CC(=O)OC#156004
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 168.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.649
- 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.
Metabolite Likeness
Dataset #15 · ZINC01591045