Molecule card · MolClass #5857
139627-44-4
139627-44-4: 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
- 5857
- InChIKey
- WJNMOHJPMIXLHU-UHFFFAOYSA-N
- Canonical SMILES
- Cc5cccc4c5(cc(C)c3c4(ccc2C(O)C(O)C1OC1c23))
- Standard InChI
- InChI=1S/C20H18O3/c1-9-4-3-5-11-12-6-7-13-16(15(12)10(2)8-14(9)11)19-20(23-19)18(22)17(13)21/h3-8,17-22H,1-2H3
- Stored Murcko scaffold
- O1C2c3c4ccc5ccccc5c4ccc3CCC12
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.
- 110044-40-1#3122
- 119613-62-6#3299
- 119613-69-3#4901
- 139347-89-0#5828
- 88847-41-0#5836
- 64920-33-8#6243
- 139493-54-2#6667
- 81851-68-5#6921
- 119613-62-6#7701
- 111901-39-4#8082
- 111901-41-8#8186
- 117022-35-2#8468
- 111901-45-2#8511
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 52.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.905
- 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 · 139627-44-4