Molecule card · MolClass #3874
98033-22-8
98033-22-8: 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
- 3874
- InChIKey
- OZXZZEYYEFHGKA-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCc3c2c(ccc1ccc(O)cc12)ccc34
- Standard InChI
- InChI=1S/C17H15NO/c1-18-9-8-14-16(18)7-5-12-3-2-11-4-6-13(19)10-15(11)17(12)14/h2-7,10,19H,8-9H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3ccc4NCCc4c32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.323
- 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 · 98033-22-8
Ames Categorization
Dataset #6 · 98033-22-8