Molecule card · MolClass #5463
55256-49-0
55256-49-0: 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
- 5463
- InChIKey
- CWYJYLXZMAUSNI-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cccc3Oc4cc5OC1OC=CC1c5(c(O)c4(C(=O)c23))
- Standard InChI
- InChI=1S/C17H10O6/c18-8-2-1-3-9-13(8)16(20)14-11(22-9)6-10-12(15(14)19)7-4-5-21-17(7)23-10/h1-7,17-19H
- Stored Murcko scaffold
- O1C=CC2c3cc4[CH]c5ccccc5Oc4cc3OC12
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.
- 58775-50-1#2633
- 55256-53-6#3229
- 55256-57-0#4277
- 55256-58-1#4649
- 55256-55-8#7264
- 55256-53-6#7874
- 58775-50-1#7982
- 55256-49-0#8049
- 55256-55-8#8080
- 55256-57-0#8296
- 55256-58-1#8397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.327
- 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 · 55256-49-0