Molecule card · MolClass #3937
94495-71-3
94495-71-3: 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
- 3937
- InChIKey
- ZZOZOVFGMDEKBX-UHFFFAOYSA-N
- Canonical SMILES
- COc4c(O)c2OC1OC=CC1c2c5OC(=O)C=3C(=O)CCC=3c45
- Standard InChI
- InChI=1S/C17H12O7/c1-21-14-10-6-2-3-8(18)9(6)16(20)23-13(10)11-7-4-5-22-17(7)24-15(11)12(14)19/h4-5,7,17,19H,2-3H2,1H3
- Stored Murcko scaffold
- O1[CH]C=2[CH]CCC2c3ccc4OC5OC=CC5c4c13
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.
- 58209-98-6#5437
- 6795-23-9#6119
- 1162-65-8#6184
- 52819-96-2#7144
- 52819-96-2#8038
- 6795-23-9#8302
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.545
- 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 · 94495-71-3