Molecule card · MolClass #23646
ZINC03705287
ZINC03705287: 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
- ZINC03705287Metabolite Likeness · compound_name
- MolClass ID
- 23646
- InChIKey
- UUDDGOUGPHYSKV-LHLIQPBNSA-O
- Canonical SMILES
- CC1C[N+]C(C1)c2cc(cc(c2(O))Br)Br
- Standard InChI
- InChI=1S/C11H13Br2NO/c1-6-2-10(14-5-6)8-3-7(12)4-9(13)11(8)15/h3-4,6,10,14-15H,2,5H2,1H3/p+1/t6-,10-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CCC[NH2+]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.042 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.742
- 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 · ZINC03705287