Molecule card · MolClass #11881
1056
1056: 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
- 11881
- InChIKey
- COBAOGWDMNPNSV-UHFFFAOYSA-N
- Canonical SMILES
- NC2NC1NCNC1C(N2)=S
- Standard InChI
- InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,6,10,11)
- Stored Murcko scaffold
- n1cnc2N=CN=c2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 165.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.517
- 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.
BetaCell Transdifferentiation
Dataset #11 · 1056