Molecule card · MolClass #4089
99520-66-8
99520-66-8: 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
- 4089
- InChIKey
- QKSSXBSVSWIBCR-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc4ccc5c1ccccc1c6cc3cccc2c3c4c56
- Standard InChI
- InChI=1S/C22H12O/c23-19-11-13-8-9-16-14-5-1-2-6-15(14)18-10-12-4-3-7-17(19)20(12)21(13)22(16)18/h1-11,23H
- Stored Murcko scaffold
- c1ccc-2c(c1)-c3ccc4ccc5cccc6cc2c3c4c56
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.
- 99520-59-9#4035
- 99520-58-8#5097
- 193-39-5#5492
- 99520-67-9#6566
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.598
- 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 · 99520-66-8