Molecule card · MolClass #23687
ZINC01090670
ZINC01090670: 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
- ZINC01090670Metabolite Likeness · compound_name
- MolClass ID
- 23687
- InChIKey
- YULMLMPTNOEKRA-CNHKJKLMSA-N
- Canonical SMILES
- Fc3ccc2nc(N=Cc1ccccc1Cl)sc2c3Cl
- Standard InChI
- InChI=1S/C14H7Cl2FN2S/c15-9-4-2-1-3-8(9)7-18-14-19-11-6-5-10(17)12(16)13(11)20-14/h1-7H/b18-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc3ccccc3s2
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.
- 1919925#13407
- 1935700#17752
- [O-][N+](=O)c1cc(Br)c(O)c(C=Nc2sc3cc(Br)ccc3n2)c1#152323
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.693
- 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 · ZINC01090670