Molecule card · MolClass #15050
2070250
2070250: 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
- 15050
- InChIKey
- JTTDFZPQLVUNOQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(nc1C(=O)Nc2nnc(C)s2)c3ccccc3
- Standard InChI
- InChI=1S/C13H12N6OS/c1-8-11(12(20)14-13-16-15-9(2)21-13)18-19(17-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,16,20)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2nn(nc2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.861
- 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 · 2070250