Molecule card · MolClass #7050
86853-91-0
86853-91-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7050
- InChIKey
- GEMOJIKPQLZCMJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c4cccc3ccc2c5ccccc5(cc1c2c34)
- Standard InChI
- InChI=1S/C19H10O/c20-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(19)18(14)17(11)15/h1-10H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3[CH]c4cccc5ccc2c3c54
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.
No other molecules currently have this stored scaffold.
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
- 254.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.352
- 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 · 86853-91-0
Ames Categorization
Dataset #6 · 86853-91-0