Molecule card · MolClass #14655
2070253
2070253: 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
- 14655
- InChIKey
- LGJGOYPSDBIXLE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(NC=NO)s1
- Standard InChI
- InChI=1S/C4H6N4OS/c1-3-7-8-4(10-3)5-2-6-9/h2,9H,1H3,(H,5,6,8)
- Stored Murcko scaffold
- n1ncsc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 158.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.076
- 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 · 2070253