Molecule card · MolClass #2633
58775-50-1
58775-50-1: 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
- 2633
- InChIKey
- LEZJSOUYTQTLGF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=CCc1ccc(O)c2C(=O)c3c(O)c5c(cc3(Oc12))OC4OC=CC45(O)
- Standard InChI
- InChI=1S/C22H18O7/c1-10(2)3-4-11-5-6-12(23)15-18(24)16-13(28-20(11)15)9-14-17(19(16)25)22(26)7-8-27-21(22)29-14/h3,5-9,21,23,25-26H,4H2,1-2H3
- 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.
- 55256-53-6#3229
- 55256-57-0#4277
- 55256-58-1#4649
- 55256-49-0#5463
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.304
- 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 · 58775-50-1