Molecule card · MolClass #15393
1986749
1986749: 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
- 15393
- InChIKey
- SEFYWKOHMZXJIL-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)CSc2nc3nc(C)c(Cc1ccccc1(C))c(C)n3(n2)
- Standard InChI
- InChI=1S/C20H25N5OS/c1-5-10-21-18(26)12-27-20-23-19-22-14(3)17(15(4)25(19)24-20)11-16-9-7-6-8-13(16)2/h6-9H,5,10-12H2,1-4H3,(H,21,26)
- Stored Murcko scaffold
- n1cnn2cc(cnc12)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.814
- 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 · 1986749