Molecule card · MolClass #4297
121625-60-3
121625-60-3: 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
- 4297
- InChIKey
- OUJHLCLNYZHJJN-UHFFFAOYSA-N
- Canonical SMILES
- CC24(OC4(C3CCCCC3(c1ccccc12)))
- Standard InChI
- InChI=1S/C15H18O/c1-15-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(15)16-15/h4-5,7,9-10,12,14H,2-3,6,8H2,1H3
- Stored Murcko scaffold
- O1C2c3ccccc3C4CCCCC4C12
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.
- 118354-50-0#3241
- 28352-32-1#3302
- 118354-49-7#3551
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
- 214.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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 · 121625-60-3