Molecule card · MolClass #4204
98096-09-4
98096-09-4: 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
- 4204
- InChIKey
- MAZHGXTWGYTTRS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2C(=O)c4cccc3ccc1c2c34
- Standard InChI
- InChI=1S/C16H10O/c1-9-5-7-13-15-11(9)8-6-10-3-2-4-12(14(10)15)16(13)17/h2-8H,1H3
- Stored Murcko scaffold
- c1cc2ccc3cccc4[CH]c(c1)c2c34
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.
- 5737-13-3#5916
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
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.523
- 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 · 98096-09-4