Molecule card · MolClass #3539
118326-95-7
118326-95-7: 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
- 3539
- InChIKey
- MYLYRYCVWROLJA-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3C=CC1CCCCC1c3(c2)
- Standard InChI
- InChI=1S/C15H18O/c1-16-13-9-8-12-7-6-11-4-2-3-5-14(11)15(12)10-13/h6-11,14H,2-5H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)C=CC3CCCCC23
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.
- 121625-58-9#3039
- 16804-85-6#3382
- 118326-90-2#6317
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 9.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.091
- 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 · 118326-95-7