Molecule card · MolClass #23857
ZINC13544642
ZINC13544642: 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
- ZINC13544642Metabolite Likeness · compound_name
- MolClass ID
- 23857
- InChIKey
- PDMCFHIAZAWNQW-LBPRGKRZSA-N
- Canonical SMILES
- CC(c1cccs1)N(Cc2ccco2)C(=Nc3ccc(F)c(c3)Cl)S
- Standard InChI
- InChI=1S/C18H16ClFN2OS2/c1-12(17-5-3-9-25-17)22(11-14-4-2-8-23-14)18(24)21-13-6-7-16(20)15(19)10-13/h2-10,12H,11H2,1H3,(H,21,24)/t12-/m0/s1
- Stored Murcko scaffold
- N(=CN(Cc1occc1)Cc2sccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.917 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.833
- 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 · ZINC13544642