Molecule card · MolClass #4318
523-47-7
523-47-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4318
- InChIKey
- ZODNNUZAXFSELR-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CCC2C(C)=CCC(C2(C1))C(C)(C)C
- Standard InChI
- InChI=1S/C16H26/c1-11-6-8-13-12(2)7-9-15(14(13)10-11)16(3,4)5/h6-7,13-15H,8-10H2,1-5H3
- Stored Murcko scaffold
- C1=CCC2CCC=CC2C1
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_M493#2725
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.507
- 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 · 523-47-7