Molecule card · MolClass #23651
ZINC04061017
ZINC04061017: 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
- ZINC04061017Metabolite Likeness · compound_name
- MolClass ID
- 23651
- InChIKey
- XUHCPTZAIMAKDK-WDSOQIARSA-N
- Canonical SMILES
- CC(C)(C[N+](C)(C)C)C3OC1CCCCC1C=2CCCCC=23
- Standard InChI
- InChI=1S/C20H36NO/c1-20(2,14-21(3,4)5)19-17-12-7-6-10-15(17)16-11-8-9-13-18(16)22-19/h16,18-19H,6-14H2,1-5H3/q+1/t16-,18-,19-/m0/s1
- Stored Murcko scaffold
- O1CC2=C(CCCC2)C3CCCCC13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 9.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.224
- 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 · ZINC04061017