Molecule card · MolClass #3454
105453-64-3
105453-64-3: 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
- 3454
- InChIKey
- DKAAILWGWGVYES-UHFFFAOYSA-N
- Canonical SMILES
- OC5C=Cc4c(ccc3cc2c(ccc1ccccc12)cc34)C5(O)
- Standard InChI
- InChI=1S/C22H16O2/c23-21-10-9-17-18(22(21)24)8-7-15-11-19-14(12-20(15)17)6-5-13-3-1-2-4-16(13)19/h1-12,21-24H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3cc4c(ccc5c4C=CCC5)cc32
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.
- 66267-19-4#7900
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.225
- 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 · 105453-64-3