Molecule card · MolClass #8754
452-06-2
452-06-2: 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
- 8754
- InChIKey
- Not recorded
- Canonical SMILES
- Nc1ncc2[nH]cnc2(n1)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc2nc[nH]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.
- LOPAC 00018#3
- LOPAC 00008#187
- LOPAC 00870#368
- LOPAC 00090#379
- LOPAC 00006#581
- LOPAC 00627#863
- LOPAC 00628#940
- Aminophylline#1325
- Etofylline#1414
- Diprophylline#1524
- Proxyphylline#1906
- 1904-98-9#3428
- 7269-57-0#7416
- 6112-76-1#8347
- 155806#9638
- 9433#9692
- 3758#9718
- 1971597#14689
- ZINC19470413#23695
- HMDB00401#23944
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 135.127 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.337
- 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.
Ames Categorization
Dataset #6 · 452-06-2