Molecule card · MolClass #5836
88847-41-0
88847-41-0: 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
- 5836
- InChIKey
- PAPRUUIWEKWIAZ-UHFFFAOYSA-N
- Canonical SMILES
- Oc4ccc5ccc3c(ccc2C(O)C(O)C1OC1c23)c5(c4)
- Standard InChI
- InChI=1S/C18H14O4/c19-9-3-1-8-2-4-11-10(13(8)7-9)5-6-12-14(11)17-18(22-17)16(21)15(12)20/h1-7,15-21H
- 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
- 139627-44-4#5857
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.625
- 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 · 88847-41-0