Molecule card · MolClass #23866
ZINC29940521
ZINC29940521: 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
- ZINC29940521Metabolite Likeness · compound_name
- MolClass ID
- 23866
- InChIKey
- MYGRNUHVPLEEHG-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(cnc1SCC(=O)N(CCC#N)c2ccc(F)cc2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C21H18BrFN4OS/c1-26-19(15-3-5-16(22)6-4-15)13-25-21(26)29-14-20(28)27(12-2-11-24)18-9-7-17(23)8-10-18/h3-10,13H,2,12,14H2,1H3
- Stored Murcko scaffold
- n1cc([nH]c1SC[CH][N]c2ccccc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.196
- 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 · ZINC29940521