Molecule card · MolClass #23863
ZINC15359997
ZINC15359997: 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
- ZINC15359997Metabolite Likeness · compound_name
- MolClass ID
- 23863
- InChIKey
- GMGMTRLTYWAYGX-GFCCVEGCSA-N
- Canonical SMILES
- O=S(=O)(NC1CCSc2ccc(F)cc12)c3ccc(nc3)Cl
- Standard InChI
- InChI=1S/C14H12ClFN2O2S2/c15-14-4-2-10(8-17-14)22(19,20)18-12-5-6-21-13-3-1-9(16)7-11(12)13/h1-4,7-8,12,18H,5-6H2/t12-/m1/s1
- Stored Murcko scaffold
- n1cccc(SNC2c3ccccc3SCC2)c1
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.
- 49672965#33103
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.841 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.129
- 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 · ZINC15359997