Molecule card · MolClass #5312
125157-97-3
125157-97-3: 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
- 5312
- InChIKey
- JDYXQUXXHMIOQE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc3C(C)C1c4ccccc4(N=C1N(C)c23)
- Standard InChI
- InChI=1S/C18H18N2/c1-11-7-6-9-13-12(2)16-14-8-4-5-10-15(14)19-18(16)20(3)17(11)13/h4-10,12,16H,1-3H3
- Stored Murcko scaffold
- N=1c2ccccc2C3C1Nc4ccccc4C3
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.
- 125157-96-2#2692
- 114414-79-8#2935
- 125157-98-4#3799
- 158470-95-2#7214
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 15.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.753
- 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 · 125157-97-3