Molecule card · MolClass #23614
ZINC03739366
ZINC03739366: 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
- ZINC03739366Metabolite Likeness · compound_name
- MolClass ID
- 23614
- InChIKey
- WTENUHCQPVYRMA-LLVKDONJSA-O
- Canonical SMILES
- COc2ccc(C([N+])C1CC1)c(c2)Br
- Standard InChI
- InChI=1S/C11H14BrNO/c1-14-8-4-5-9(10(12)6-8)11(13)7-2-3-7/h4-7,11H,2-3,13H2,1H3/p+1/t11-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CC2CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.232
- 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 · ZINC03739366