Molecule card · MolClass #15111
1124687
1124687: 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
- 15111
- InChIKey
- DGZVFKBKGVKNKD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c1c(ncnc1s2)Nc3ccc(F)cc3
- Standard InChI
- InChI=1S/C16H14FN3O2S/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-6-4-10(17)5-7-11/h4-8H,3H2,1-2H3,(H,18,19,20)
- 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
- 1973973#15349
- 1977948#16329
- 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
- 3
- 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
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.316
- 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 · 1124687