Molecule card · MolClass #16686
2061092
2061092: 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
- 16686
- InChIKey
- HWPMKZSAYRLELT-LCYFTJDESA-N
- Canonical SMILES
- CC(=Nn1cnnc1)c2ccccc2
- Standard InChI
- InChI=1S/C10H10N4/c1-9(10-5-3-2-4-6-10)13-14-7-11-12-8-14/h2-8H,1H3/b13-9-
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.251
- 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 · 2061092