Molecule card · MolClass #23571
ZINC16957114
ZINC16957114: 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
- ZINC16957114Metabolite Likeness · compound_name
- MolClass ID
- 23571
- InChIKey
- WIGLJHDXYHQDGW-TYILLQQXSA-N
- Canonical SMILES
- CC1CC(C)C3N(C1)c4ccccc4(CC23(C(=O)CCCC2(=O)))
- Standard InChI
- InChI=1S/C20H25NO2/c1-13-10-14(2)19-20(17(22)8-5-9-18(20)23)11-15-6-3-4-7-16(15)21(19)12-13/h3-4,6-7,13-14,19H,5,8-12H2,1-2H3/t13-,14+,19+/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)N3CCCCC3C4([CH]CCC[CH]4)C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.019
- 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 · ZINC16957114