Molecule card · MolClass #15617
1519012
1519012: 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
- 15617
- InChIKey
- DOHNCDXQXOQDDE-UHFFFAOYSA-N
- Canonical SMILES
- COCCc2nnc(NC(=O)Nc1ccccc1)s2
- Standard InChI
- InChI=1S/C12H14N4O2S/c1-18-8-7-10-15-16-12(19-10)14-11(17)13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,14,16,17)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]Nc2ccccc2
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.
- 646833#11104
- 859510#35485
- 7977598#51946
- CCS(=O)(=O)CCc1sc(NC(=O)Nc2cccc(c2)C(F)(F)F)nn1#151034
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.591
- 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 · 1519012