Molecule card · MolClass #23517
ZINC11685708
ZINC11685708: 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
- ZINC11685708Metabolite Likeness · compound_name
- MolClass ID
- 23517
- InChIKey
- WVKGGTJNJAUKFB-UHFFFAOYSA-N
- Canonical SMILES
- Cn4ncc1c4(ncnc1SCc3nc(N)nc(Nc2ccc(cc2)Cl)n3)
- Standard InChI
- InChI=1S/C16H14ClN9S/c1-26-13-11(6-21-26)14(20-8-19-13)27-7-12-23-15(18)25-16(24-12)22-10-4-2-9(17)3-5-10/h2-6,8H,7H2,1H3,(H3,18,22,23,24,25)
- Stored Murcko scaffold
- n1cc2c(ncnc2[nH]1)SCc3ncnc(n3)Nc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.862 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.103
- 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 · ZINC11685708