Molecule card · MolClass #14774
1985907
1985907: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6030-1633Compound aggregation · compound_name
- MolClass ID
- 14774
- InChIKey
- WDBQCTHOCRGRPH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c3ncnc2c1c(C)cc(C)nc1sc23
- Standard InChI
- InChI=1S/C15H18N4S/c1-5-19(6-2)14-13-12(16-8-17-14)11-9(3)7-10(4)18-15(11)20-13/h7-8H,5-6H2,1-4H3
- Stored Murcko scaffold
- n1cnc2c(sc3ncccc32)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.769
- 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 · 1985907
Compound aggregation
Dataset #16 · 6030-1633