Molecule card · MolClass #5353
27343-29-9
27343-29-9: 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
- 5353
- InChIKey
- CPSGQBYDXCPIHQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc1C(=O)CCCc1c4ccc2ccccc2c34
- Standard InChI
- InChI=1S/C19H16O/c1-12-11-17-15(7-4-8-18(17)20)16-10-9-13-5-2-3-6-14(13)19(12)16/h2-3,5-6,9-11H,4,7-8H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c2ccc4[CH]CCCc43
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.
- 63642-50-2#3702
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
- 260.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.113
- 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 · 27343-29-9