Molecule card · MolClass #5441
8003-22-3
8003-22-3: 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
- 5441
- InChIKey
- IZMJMCDDWKSTTK-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c4ccccc4(C(=O)C1c2ccc3ccccc3(n2))
- Standard InChI
- InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3[CH]c4ccccc4[CH]3
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
- 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
- 47.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.916
- 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 · 8003-22-3
Ames Categorization
Dataset #6 · 8003-22-3