Molecule card · MolClass #3443
95-14-7
95-14-7: 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
- 3443
- InChIKey
- Not recorded
- Canonical SMILES
- c1ccc2[nH]nnc2(c1)
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc2ccccc2[nH]1
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 00668#26
- 136-85-6#2824
- 56602-33-6#3538
- 29385-43-1#7268
- 2592-95-2#7402
- 136-85-6#7618
- 95-14-7#7998
- 56602-33-6#8069
- 1933793#15208
- 2063482#15859
- 26664598#25520
- 16952526#25680
- 24825285#25919
- 26658089#31722
- 22414999#31743
- 14719372#35581
- 14729093#35641
- 14730990#35939
- 24831645#38428
- 22403513#39015
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 119.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.199
- 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.
Toxicity Benchmark
Dataset #5 · 95-14-7