Molecule card · MolClass #23893
ZINC14075593
ZINC14075593: 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
- ZINC14075593Metabolite Likeness · compound_name
- MolClass ID
- 23893
- InChIKey
- GLEANQOOIGPYFJ-MRVPVSSYSA-N
- Canonical SMILES
- CC(C)n1cnnc1SC(C)C(=O)C2=C(N)N(C)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C14H20N6O3S/c1-7(2)20-6-16-17-13(20)24-8(3)10(21)9-11(15)18(4)14(23)19(5)12(9)22/h6-8H,15H2,1-5H3/t8-/m1/s1
- Stored Murcko scaffold
- n1nc(SC[CH]c2cncnc2)[nH]c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.786
- 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 · ZINC14075593