Molecule card · MolClass #894
LOPAC 00530
LOPAC 00530: 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
- Imported compound names
- Pregnenolone sulfate sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 894
- InChIKey
- DIJBBUIOWGGQOP-UHFFFAOYSA-M
- Canonical SMILES
- CC(=O)C2CCC3C4CC=C1CC(CCC1(C)C4(CCC23(C)))OS(=O)(=O)[O-]
- Standard InChI
- InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1
- Stored Murcko scaffold
- C1=C2CCCCC2C3CCC4CCCC4C3C1
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.
- Beta-sistosterol#1439
- Pregnenolone#1730
- 2846-29-9#2657
- 83-46-5#3353
- 27321-96-6#3752
- 570-74-1#5627
- 604-35-3#7125
- 2846-29-9#8619
- 23682212#9386
- 811#11875
- 1954662#16785
- HMDB03822#24308
- 103507229#25251
- 85305092#25968
- 85302077#26522
- 85302066#26939
- 49646933#28798
- CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C#152054
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1#153832
- CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C#155416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.536
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 926