Molecule card · MolClass #3731
103946-55-0
103946-55-0: 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
- 3731
- InChIKey
- RRXFVFZYPPCDAW-UHFFFAOYSA-N
- Canonical SMILES
- C1CC4OC4(CC1COCC2CCC3OC3(C2))
- Standard InChI
- InChI=1S/C14H22O3/c1-3-11-13(16-11)5-9(1)7-15-8-10-2-4-12-14(6-10)17-12/h9-14H,1-8H2
- Stored Murcko scaffold
- O(CC1CCC2OC2C1)CC3CCC4OC4C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.56
- 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 · 103946-55-0