Molecule card · MolClass #15214
1986361
1986361: 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
- 15214
- InChIKey
- QJCFXHIISDDJBG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nncn1C(=O)CC2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C8H12N4O3S/c9-8-11-10-5-12(8)7(13)3-6-1-2-16(14,15)4-6/h5-6H,1-4H2,(H2,9,11)
- Stored Murcko scaffold
- n1ncn(c1)[CH]CC2CSCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.121
- 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 · 1986361