Molecule card · MolClass #5788
NOCAS_M70
NOCAS_M70: 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
- 5788
- InChIKey
- SHKUUQIDMUMQQK-UHFFFAOYSA-N
- Canonical SMILES
- C(CCOCC1CO1)COCC2CO2
- Standard InChI
- InChI=1S/C10H18O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h9-10H,1-8H2
- Stored Murcko scaffold
- O(CCCCOCC1OC1)CC2OC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.18
- 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_M70
Ames Categorization
Dataset #6 · 2425-79-8