Molecule card · MolClass #2629
100-64-1
100-64-1: 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
- 2629
- InChIKey
- VEZUQRBDRNJBJY-UHFFFAOYSA-N
- Canonical SMILES
- ON=C1CCCCC1
- Standard InChI
- InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2
- Stored Murcko scaffold
- [CH]1CCCCC1
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.
- NOCAS_M289#4358
- 108-94-1#6761
- 24829719#30461
- 24806228#31596
- 22409724#32692
- 7975613#33582
- 7975503#44324
- CCCC=CC=CC1CC(O)C(O)C(=O)C1C=O#156477
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 113.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.163
- 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 · 100-64-1
Ames Categorization
Dataset #6 · 100-64-1