Molecule card · MolClass #23705
ZINC06929536
ZINC06929536: 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
- ZINC06929536Metabolite Likeness · compound_name
- MolClass ID
- 23705
- InChIKey
- SAVBTYOAGOYZEM-RXVFXRRZSA-N
- Canonical SMILES
- CC(CO)NC(=O)CC2CC=CCCCC(=O)OCC1(CCCC1)NC2(=O)
- Standard InChI
- InChI=1S/C20H32N2O5/c1-15(13-23)21-17(24)12-16-8-4-2-3-5-9-18(25)27-14-20(22-19(16)26)10-6-7-11-20/h2,4,15-16,23H,3,5-14H2,1H3,(H,21,24)(H,22,26)/b4-2+/t15-,16-/m0/s1
- Stored Murcko scaffold
- O1[CH]CCCC=CCC[CH]NC2(C1)CCCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.302
- 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 · ZINC06929536