Molecule card · MolClass #23722
ZINC31237955
ZINC31237955: 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
- ZINC31237955Metabolite Likeness · compound_name
- MolClass ID
- 23722
- InChIKey
- LKWPHMBKYBPMLO-UHFFFAOYSA-N
- Canonical SMILES
- COCCOc1ccc(cn1)NC(=O)c3ccccc3(NS(=O)(=O)c2ccc(F)cc2(C))
- Standard InChI
- InChI=1S/C22H22FN3O5S/c1-15-13-16(23)7-9-20(15)32(28,29)26-19-6-4-3-5-18(19)22(27)25-17-8-10-21(24-14-17)31-12-11-30-2/h3-10,13-14,26H,11-12H2,1-2H3,(H,25,27)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2ccccc2NSc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.703
- 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 · ZINC31237955