Molecule card · MolClass #6840
96-37-7
96-37-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- MethylcyclopentaneBlood Brain Barrier · compound_name
- MolClass ID
- 6840
- InChIKey
- GDOPTJXRTPNYNR-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCC1
- Standard InChI
- InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3
- Stored Murcko scaffold
- C1CCCC1
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.
- LOPAC 00330#64
- Dinoprost trometamol#1694
- 287-92-3#5457
- 52-52-8#5914
- 2562-38-1#7562
- 104766#9655
- 2121611#11618
- 2121613#11621
- 3214392#11705
- 1000028#11828
- 1918645#18499
- 11532972#29757
- 49729250#32490
- CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O.COC(N)(CO)CO#155389
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 84.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.353
- 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 · 96-37-7
Ames Categorization
Dataset #6 · 96-37-7
Blood Brain Barrier
Dataset #7 · Methylcyclopentane