Molecule card · MolClass #4914
129927-33-9
129927-33-9: 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
- 4914
- InChIKey
- DMEPDNFRHUGNPT-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2
- Standard InChI
- InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2CCCCC2
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 01108#850
- Drofenine hydrochloride#1521
- Tridihexethyl chloride#2034
- 129927-37-3#6305
- 103188954#25405
- 24806197#33762
- 14725333#40869
- 14725616#41647
- 22412230#44095
- 855750#45263
- 849669#47421
- Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1#154025
- [ClH-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1#155166
- Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1#155220
- Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1#156450
- [BrH-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1#156549
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.978
- 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 · 129927-33-9
Ames Categorization
Dataset #6 · 129927-33-9