Molecule card · MolClass #23589
ZINC20430546
ZINC20430546: 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
- ZINC20430546Metabolite Likeness · compound_name
- MolClass ID
- 23589
- InChIKey
- KWUGVTCYXNNBHG-CQSZACIVSA-N
- Canonical SMILES
- CCC(Nc1ccc(F)cc1Br)c2ccccc2
- Standard InChI
- InChI=1S/C15H15BrFN/c1-2-14(11-6-4-3-5-7-11)18-15-9-8-12(17)10-13(15)16/h3-10,14,18H,2H2,1H3/t14-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)NCc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.221
- 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 · ZINC20430546