Molecule card · MolClass #5430
218-19-9
218-19-9: 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
- MolClass ID
- 5430
- InChIKey
- OZIRORHUKSXTLG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)ccc3c4(ccc2cccnc23)
- Standard InChI
- InChI=1S/C17H11N/c1-2-6-14-12(4-1)7-10-16-15(14)9-8-13-5-3-11-18-17(13)16/h1-11H
- Stored Murcko scaffold
- n1cccc2ccc3c4ccccc4ccc3c12
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.
No other molecules currently have this stored scaffold.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.657
- 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 · 218-19-9
Ames Categorization
Dataset #6 · 218-19-9