Molecule card · MolClass #16719
1915413
1915413: 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
- MolClass ID
- 16719
- InChIKey
- PSGNNUQHUZKUHM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)NC(NC(Nc2c(C(N)=O)c1CCCCc1s2)=S)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C16H21Cl3N4O2S2/c1-7(2)12(25)21-14(16(17,18)19)23-15(26)22-13-10(11(20)24)8-5-3-4-6-9(8)27-13/h7,14H,3-6H2,1-2H3,(H2,20,24)(H,21,25)(H2,22,23,26)
- Stored Murcko scaffold
- s1ccc2c1CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.855 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.664
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1915413