Molecule card · MolClass #6629
1686-14-2
1686-14-2: 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
- Imported compound names
- HMDB03667Metabolite Likeness · compound_name
- MolClass ID
- 6629
- InChIKey
- NQFUSWIGRKFAHK-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C2CC1OC1(C)C3(C2))
- Standard InChI
- InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
- Stored Murcko scaffold
- O1C2CC3CC(C3)C12
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.
- 1686-14-2#8886
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
- 152.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.533
- 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 · 1686-14-2
Metabolite Likeness
Dataset #15 · HMDB03667