Molecule card · MolClass #6892
29975-16-4
29975-16-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103209579Liver Toxcicity · compound_name
- MolClass ID
- 6892
- InChIKey
- CDCHDCWJMGXXRH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C4=NCc2nncn2c3ccc(cc34)Cl
- Standard InChI
- InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
- Stored Murcko scaffold
- n1nc2n(c1)-c3ccccc3C(=NC2)c4ccccc4
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.
- 28911-01-5#7210
- Alprazolam#9342
- 14727391#25983
- 22415004#46622
- 14727384#48695
- AZM1071#93049
- AZM1087#93065
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.739 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.649
- 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 · 29975-16-4
Liver Toxcicity
Dataset #17 · 103209579