Molecule card · MolClass #23451
ZINC06737526
ZINC06737526: 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
- ZINC06737526Metabolite Likeness · compound_name
- MolClass ID
- 23451
- InChIKey
- HALUUCRUSZYBNK-MRXNPFEDSA-N
- Canonical SMILES
- O=C3N(c1ccc(cc1)Cl)C(c2ccccc2(F))N4CCCN34
- Standard InChI
- InChI=1S/C17H15ClFN3O/c18-12-6-8-13(9-7-12)22-16(14-4-1-2-5-15(14)19)20-10-3-11-21(20)17(22)23/h1-2,4-9,16H,3,10-11H2/t16-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N3N(CCC3)C2c4ccccc4
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.
- 17512591#38228
- 22404939#40676
- Cc1ccc(cc1)C1N2CCCN2C(=O)N1c1ccccc1#151292
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.772 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.404
- 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 · ZINC06737526