Molecule card · MolClass #15545
1921890
1921890: 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
- 15545
- InChIKey
- PPTDROYZJYZVQS-UHFFFAOYSA-N
- Canonical SMILES
- NC(NNc1ccc(nn1)N2CCOCC2)=S
- Standard InChI
- InChI=1S/C9H14N6OS/c10-9(17)14-12-7-1-2-8(13-11-7)15-3-5-16-6-4-15/h1-2H,3-6H2,(H,11,12)(H3,10,14,17)
- Stored Murcko scaffold
- n1nc(ccc1)N2CCOCC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.013
- 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 · 1921890