Molecule card · MolClass #4435
141-38-8
141-38-8: 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
- 4435
- InChIKey
- PUYRISKXBBQECH-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCC1OC1(CCCCCCCC(=O)OCC(CC)CCCC)
- Standard InChI
- InChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3
- Stored Murcko scaffold
- O1CC1
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 00883#428
- LOPAC 01143#886
- NOCAS_M229#2702
- NOCAS_M419#2934
- NOCAS_M295#3010
- NOCAS_M412#3048
- NOCAS_M539#3112
- 30095-63-7#3209
- NOCAS_M294#3262
- NOCAS_M500#3297
- 75-21-8#3350
- NOCAS_M150#3535
- NOCAS_M184#3590
- NOCAS_M174#3798
- NOCAS_M471#3935
- 26761-45-5#3971
- NOCAS_M245#3976
- 16533-72-5#4081
- 17177-50-3#4158
- 10353-53-4#4200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 22
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.674 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 10.075
- 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 · 141-38-8
Ames Categorization
Dataset #6 · 141-38-8