Molecule card · MolClass #5701
84-61-7
84-61-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5701
- InChIKey
- VOWAEIGWURALJQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CCCCC1)c3ccccc3(C(=O)OC2CCCCC2)
- Standard InChI
- InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
- Stored Murcko scaffold
- O([CH]c1ccccc1[CH]OC2CCCCC2)C3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.55
- 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 · 84-61-7
Ames Categorization
Dataset #6 · 84-61-7