Molecule card · MolClass #5186
NOCAS_M17
NOCAS_M17: 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
- 5186
- InChIKey
- LFKLPJRVSHJZPL-UHFFFAOYSA-N
- Canonical SMILES
- C(CCC1CO1)CC2CO2
- Standard InChI
- InChI=1S/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2
- Stored Murcko scaffold
- O1CC1CCCCC2OC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 142.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.916
- 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_M17
Ames Categorization
Dataset #6 · 2426-07-5