Molecule card · MolClass #15413
2060877
2060877: 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
- 15413
- InChIKey
- NMEJWDPVMOKHEF-RAXLEYEMSA-N
- Canonical SMILES
- CC(C)=CCCC(C)=Nn1cnnc1
- Standard InChI
- InChI=1S/C10H16N4/c1-9(2)5-4-6-10(3)13-14-7-11-12-8-14/h5,7-8H,4,6H2,1-3H3/b13-10-
- Stored Murcko scaffold
- n1nc[nH]c1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.185
- 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 · 2060877