Molecule card · MolClass #79189
T1452
T1452: 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
- MolClass ID
- 79189
- InChIKey
- SAYGKHKXGCPTLX-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)Nc2c(cc(c1ccc(F)cc1)s2)C(N)=O
- Standard InChI
- InChI=1S/C12H10FN3O2S/c13-7-3-1-6(2-4-7)9-5-8(10(14)17)11(19-9)16-12(15)18/h1-5H,(H2,14,17)(H3,15,16,18)
- Stored Murcko scaffold
- s1cccc1-c2ccccc2
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.
- methyl 5-(4-chlorophenyl)thiophene-2-carboxylate#2090
- 1920178#13457
- 1921733#13576
- 14720540#33630
- 4244325#39156
- 24836750#43348
- 24829370#47900
- 14745915#48519
- GK 03027#80961
- AZM37#92101
- AZM100#92130
- AZM135#92156
- AZM139#92160
- AZM140#92161
- AZM159#92177
- AZM385#92387
- CC(C)(C)c1ccc(cc1)c1sc(C(N)=O)c(N)c1#154502
- COc1ccc(cc1)c1sc(cc1)C=C(C#N)C#N#154873
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.787
- 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.
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM150