Molecule card · MolClass #12276
3650167
3650167: 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
- 12276
- InChIKey
- RPPVTVIFAKGTDU-UZPZSMPOSA-N
- Canonical SMILES
- CC(=O)OC4CC2(C)(C(OC(=O)C1OC12C5(C)(C(CC3C(C)(C)C(CC(OC(C)=O)C3(C)C45)OC(C)=O)OC(C)=O))c6ccoc6)
- Standard InChI
- InChI=1S/C34H44O12/c1-16(35)41-21-14-31(7)27(20-10-11-40-15-20)45-29(39)28-34(31,46-28)33(9)25(44-19(4)38)12-22-30(5,6)23(42-17(2)36)13-24(43-18(3)37)32(22,8)26(21)33/h10-11,15,21-28H,12-14H2,1-9H3/t21-,22?,23-,24+,25-,26?,27+,28-,31+,32-,33-,34-/m1/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.
- 2060029#11896
- 2060291#11931
- 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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 157.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 644.707 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 3650167