Molecule card · MolClass #4583
55400-88-9
55400-88-9: 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
- 4583
- InChIKey
- ODWIKMRCLCFXPH-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2C6OC6(c3cccc4C5OC5(c(c1)c2c34))
- Standard InChI
- InChI=1S/C16H10O2/c1-3-7-11-8(4-1)14-16(18-14)10-6-2-5-9(12(10)11)15-13(7)17-15/h1-6,13-16H
- Stored Murcko scaffold
- O1C2c3cccc4c3-c5c(cccc5C6OC46)C12
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
- 2
- 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
- 25.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.746
- 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 · 55400-88-9