Molecule card · MolClass #23784
ZINC16111743
ZINC16111743: 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
- ZINC16111743Metabolite Likeness · compound_name
- MolClass ID
- 23784
- InChIKey
- LBZRIMANLXUXNM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCSc1ncc(cc1Cl)C(F)(F)F)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C15H12ClF3N4O2S2/c16-10-5-8(15(17,18)19)6-21-12(10)26-3-1-20-11(24)9-7-22-14-23(13(9)25)2-4-27-14/h5-7H,1-4H2,(H,20,24)
- Stored Murcko scaffold
- n1ccccc1SCCN[CH]C2=CN=C3SCCN3[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.862 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.274
- 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 · ZINC16111743