Molecule card · MolClass #23587
ZINC19425097
ZINC19425097: 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
- ZINC19425097Metabolite Likeness · compound_name
- MolClass ID
- 23587
- InChIKey
- XIFUZLKVDHXJGG-UHFFFAOYSA-N
- Canonical SMILES
- CCCn3nnnc3(CN(c1nccs1)S(=O)(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C14H16N6O2S2/c1-2-9-19-13(16-17-18-19)11-20(14-15-8-10-23-14)24(21,22)12-6-4-3-5-7-12/h3-8,10H,2,9,11H2,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN(Sc2ccccc2)c3nccs3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.539
- 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 · ZINC19425097