Molecule card · MolClass #23511
ZINC21104439
ZINC21104439: 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
- ZINC21104439Metabolite Likeness · compound_name
- MolClass ID
- 23511
- InChIKey
- HSLLXFDKZSPNKG-FQEVSTJZSA-N
- Canonical SMILES
- CSc1cccc(c1)NC3c4ncccc4(C(=O)N3(Cc2ccc(F)cc2))
- Standard InChI
- InChI=1S/C21H18FN3OS/c1-27-17-5-2-4-16(12-17)24-20-19-18(6-3-11-23-19)21(26)25(20)13-14-7-9-15(22)10-8-14/h2-12,20,24H,13H2,1H3/t20-/m0/s1
- Stored Murcko scaffold
- n1cccc2[CH]N(Cc3ccccc3)C(Nc4ccccc4)c12
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.
- 14738010#48224
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 70.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.405
- 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 · ZINC21104439