Molecule card · MolClass #11896
2060029
2060029: 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
- 11896
- InChIKey
- LCTHKUJMKQOYDY-ZYIGBFDLSA-N
- Canonical SMILES
- CC(=O)OC3CCC4(C)(C5CCC2(C)(C(OC(=O)C1OC12C5(C)(C(CC4(C3(C)(C)))OC(C)=O))c6ccoc6))
- Standard InChI
- InChI=1S/C30H40O8/c1-16(31)35-21-9-11-27(5)19-8-12-28(6)23(18-10-13-34-15-18)37-25(33)24-30(28,38-24)29(19,7)22(36-17(2)32)14-20(27)26(21,3)4/h10,13,15,19-24H,8-9,11-12,14H2,1-7H3/t19?,20?,21-,22+,23-,24+,27+,28-,29-,30+/m0/s1
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH]C3OC34C2CCC5C6CCCCC6CCC54
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.
- 2060291#11931
- 3650167#12276
- CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1#151901
- CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1#151939
- CC(=O)OC1CC2(C)C(c3ccoc3)OC(=O)C3OC32C2(C)C(OC(C)=O)CC3C(C)(C)C(OC(C)=O)CC(OC(C)=O)C3(C)C12#155461
- CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C#155467
- CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C#155468
- CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C#155491
- CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C#155520
- CC1(C)C(O)CC(O)C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321#155532
- CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1#156232
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 528.635 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.637
- 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 · 2060029