Molecule card · MolClass #11971
3058740
3058740: 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
- 11971
- InChIKey
- FDCINQSOYQUNKB-AMWCYYRJSA-N
- Canonical SMILES
- CC(=O)OC4CCC2(C)(C(CCC1C3CCC(=O)C3(C)(CCC12))C4)
- Standard InChI
- InChI=1S/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,20-,21-/m0/s1
- Stored Murcko scaffold
- [CH]1CCC2C1CCC3C4CCCCC4CCC23
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 00697#106
- LOPAC 00906#480
- Androsterone#1632
- Epiandrosterone#1638
- Fusidic acid sodium salt#1713
- 3-alpha-Hydroxy-5-beta-androstan-17-one#1844
- 24867471#9372
- 23695850#9385
- 742#18141
- HMDB05886#24172
- 103511436#25247
- 57264374#32853
- [Na+].[O-]C(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(C)=O#153947
- CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1#155556
- CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O#155772
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2=O)C1#155920
- CC12CCC(Cl)CC1CCC1C2CCC2(C)C1CCC2=O#156247
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.04
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3058740