Molecule card · MolClass #4650
218-21-3
218-21-3: 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
- 4650
- InChIKey
- GSIMPFFHNIFXOI-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc3c(c1)ccc2c4cccnc4(ccc23)
- Standard InChI
- InChI=1S/C16H10N2/c1-3-11-5-6-12-13-4-2-9-17-15(13)8-7-14(12)16(11)18-10-1/h1-10H
- Stored Murcko scaffold
- n1cccc2c1ccc3c4ncccc4ccc23
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
- 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
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.494
- 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 · 218-21-3