Molecule card · MolClass #23766
ZINC02116351
ZINC02116351: 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
- ZINC02116351Metabolite Likeness · compound_name
- MolClass ID
- 23766
- InChIKey
- IKOLIGYNXYWECM-QVRZBYGBSA-N
- Canonical SMILES
- CC4(C)(OC2c1ccccc1C3(C)(CCC4(CC23)))
- Standard InChI
- InChI=1S/C17H22O/c1-16(2)11-8-9-17(3)13-7-5-4-6-12(13)15(18-16)14(17)10-11/h4-7,11,14-15H,8-10H2,1-3H3/t11?,14-,15-,17+/m1/s1
- Stored Murcko scaffold
- O1CC2CCC3c4ccccc4C1C3C2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 9.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.167
- 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 · ZINC02116351