Molecule card · MolClass #23823
ZINC08694939
ZINC08694939: 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
- ZINC08694939Metabolite Likeness · compound_name
- MolClass ID
- 23823
- InChIKey
- KCXPYVQQRXRBMQ-XMHGGMMESA-N
- Canonical SMILES
- O=C3C(=CNCc1ccccn1)C(CSc2ccc(cc2)Cl)=NN3c5nc4ccccc4s5
- Standard InChI
- InChI=1S/C24H18ClN5OS2/c25-16-8-10-18(11-9-16)32-15-21-19(14-26-13-17-5-3-4-12-27-17)23(31)30(29-21)24-28-20-6-1-2-7-22(20)33-24/h1-12,14,26H,13,15H2/b19-14+
- Stored Murcko scaffold
- n1ccccc1CNC=C2[CH]N(N=C2CSc3ccccc3)c4nc5ccccc5s4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.019 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.289
- 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 · ZINC08694939