Molecule card · MolClass #23843
ZINC03672570
ZINC03672570: 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
- ZINC03672570Metabolite Likeness · compound_name
- MolClass ID
- 23843
- InChIKey
- YQYCWIJBIAEYFN-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(Oc1ccc(cc1)Nc3nnc(c2ccc(cc2)Cl)c4ccccc34)Cl
- Standard InChI
- InChI=1S/C21H13Cl2F2N3O/c22-14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)20(28-27-19)26-15-9-11-16(12-10-15)29-21(23,24)25/h1-12H,(H,26,28)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3ccccc3c1Nc4ccccc4
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.
- 1865#11848
- 49668743#34378
- 49665556#34389
- CNS(=O)(=O)c1cc(ccc1C)c1nnc(Nc2ccc(cc2)C(=O)OC)c2ccccc21#150958
- NS(=O)(=O)c1ccc(Nc2nnc(c3ccccc3)c3ccccc23)cc1#151165
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccccc2)c2ccccc21#151264
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(O)cc2)c2ccccc21#151265
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc21#151267
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.101
- 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 · ZINC03672570