Molecule card · MolClass #3302
28352-32-1
28352-32-1: 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
- 3302
- InChIKey
- DDUOSWOYLIPSOQ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC3C(C1)c2ccccc2C4OC34
- Standard InChI
- InChI=1S/C14H16O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1,3,5,7,10,12-14H,2,4,6,8H2
- 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
- 118354-49-7#3551
- 121625-60-3#4297
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
- 3.463
- 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 · 28352-32-1