Molecule card · MolClass #7329
26676-89-1
26676-89-1: 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
- 7329
- InChIKey
- Not recorded
- Canonical SMILES
- OC4COC3(O)(C4(OC(=O)C3(O)(Cc1c[nH]c2ccccc12)))
- Standard InChI
- null
- Stored Murcko scaffold
- O1[CH]C(Cc2c[nH]c3ccccc32)C4OCCC14
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.042
- 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 · 26676-89-1