Molecule card · MolClass #23594
ZINC21718443
ZINC21718443: 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
- ZINC21718443Metabolite Likeness · compound_name
- MolClass ID
- 23594
- InChIKey
- WHEBOUOUKQXPMY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cc(c1(C))S(=O)(=O)N2CCN(CC2)c3ccccc3(F))C=4C=CC(=O)NN=4
- Standard InChI
- InChI=1S/C22H23FN4O3S/c1-15-13-17(19-7-8-22(28)25-24-19)14-21(16(15)2)31(29,30)27-11-9-26(10-12-27)20-6-4-3-5-18(20)23/h3-8,13-14H,9-12H2,1-2H3,(H,25,28)
- Stored Murcko scaffold
- N=1N[CH]C=CC1c2cccc(SN3CCN(c4ccccc4)CC3)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.005
- 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 · ZINC21718443