Molecule card · MolClass #6906
121958-18-7
121958-18-7: 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
- 6906
- InChIKey
- IXAZAWBLHKNAOT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)CCC2CCCC3OC234
- Standard InChI
- InChI=1S/C14H16O/c1-2-6-12-10(4-1)8-9-11-5-3-7-13-14(11,12)15-13/h1-2,4,6,11,13H,3,5,7-9H2
- Stored Murcko scaffold
- O1C2CCCC3CCc4ccccc4C123
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.858
- 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 · 121958-18-7