Molecule card · MolClass #23802
ZINC14106300
ZINC14106300: 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
- ZINC14106300Metabolite Likeness · compound_name
- MolClass ID
- 23802
- InChIKey
- QXRMRYKBXKLVAZ-HZPDHXFCSA-N
- Canonical SMILES
- CCn1c(nnc1SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)C4CC4(c3ccccc3)
- Standard InChI
- InChI=1S/C22H26N6O2S2/c1-5-28-19(16-11-15(16)14-9-7-6-8-10-14)25-26-22(28)31-12-17(29)24-21-23-13(2)18(32-21)20(30)27(3)4/h6-10,15-16H,5,11-12H2,1-4H3,(H,23,24,29)/t15-,16-/m1/s1
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2nccs2)C3CC3c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.614 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.117
- 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 · ZINC14106300