Molecule card · MolClass #2147
.
.: 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
- Imported compound names
- .Compound accumulation in C. elegans · compound_name
- MolClass ID
- 2147
- InChIKey
- Not recorded
- Canonical SMILES
- CCCc2c(O)c(ccc2(OCCCCc1nnn[nH]1))C(C)=O
- Standard InChI
- null
- Stored Murcko scaffold
- n1n[nH]c(n1)CCCCOc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.073
- 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.
Compound accumulation in C. elegans
Dataset #4 · -11.525924514376