Molecule card · MolClass #4439
70951-83-6
70951-83-6: 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
- 4439
- InChIKey
- LLBQOVSJZWEDIE-UHFFFAOYSA-N
- Canonical SMILES
- OC2C(O)c4c5ccc1ccccc1c5(ccc4(C3OC23))
- Standard InChI
- InChI=1S/C18H14O3/c19-15-14-12-6-5-9-3-1-2-4-10(9)11(12)7-8-13(14)17-18(21-17)16(15)20/h1-8,15-20H
- Stored Murcko scaffold
- O1C2c3ccc4c5ccccc5ccc4c3CCC12
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.
- 70951-83-6#8132
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
- 278.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.031
- 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 · 70951-83-6