Molecule card · MolClass #16329
1977948
1977948: 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
- 16329
- InChIKey
- AJOCQWVUHQWISS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCNC(=O)c2c(C)c1c(ncnc1s2)N(C)c3ccccc3
- Standard InChI
- InChI=1S/C21H27N5OS/c1-5-26(6-2)13-12-22-20(27)18-15(3)17-19(23-14-24-21(17)28-18)25(4)16-10-8-7-9-11-16/h7-11,14H,5-6,12-13H2,1-4H3,(H,22,27)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3ccsc13
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.
- 1632793#13207
- 1432230#13565
- 1272557#14755
- 1124687#15111
- 1973973#15349
- 49642002#31367
- Cc1sc2ncnc(Nc3ccc(Br)cc3)c2c1C#151499
- CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3ccc(OC)cc3OC)c2c1C#151735
- CCOC(=O)c1sc2ncnc(Nc3cccc(NC(C)=O)c3)c2c1C#151738
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.665
- 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 · 1977948