Molecule card · MolClass #17581
1925827
1925827: 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
- 17581
- InChIKey
- WFTSBMRVTWFBIF-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)N2CCC(N)=N2
- Standard InChI
- InChI=1S/C9H12N4/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13/h1-4H,5-6,10H2,(H2,11,12)
- Stored Murcko scaffold
- N1=CCCN1c2ccccc2
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.898
- 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 · 1925827