Molecule card · MolClass #3289
NOCAS_M282
NOCAS_M282: 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
- MolClass ID
- 3289
- InChIKey
- WPYCRFCQABTEKC-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(cc(c1)OCC2CO2)OCC3CO3
- Standard InChI
- InChI=1S/C12H14O4/c1-2-9(13-5-11-7-15-11)4-10(3-1)14-6-12-8-16-12/h1-4,11-12H,5-8H2
- Stored Murcko scaffold
- O(c1cccc(OCC2OC2)c1)CC3OC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.126
- 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 · NOCAS_M282
Ames Categorization
Dataset #6 · 101-90-6