Molecule card · MolClass #23519
ZINC13750876
ZINC13750876: 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
- ZINC13750876Metabolite Likeness · compound_name
- MolClass ID
- 23519
- InChIKey
- LYJVODDGMLQANQ-YKTARERQSA-N
- Canonical SMILES
- CCCCOC(=O)C2C4C=CC3(CN(C1CCCCC1)C(=O)C23)(O4)
- Standard InChI
- InChI=1S/C19H27NO4/c1-2-3-11-23-18(22)15-14-9-10-19(24-14)12-20(17(21)16(15)19)13-7-5-4-6-8-13/h9-10,13-16H,2-8,11-12H2,1H3/t14-,15-,16-,19-/m1/s1
- Stored Murcko scaffold
- O1C2C=CC13CN([CH]C3C2)C4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.134
- 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 · ZINC13750876