Molecule card · MolClass #12031

3199700

3199700: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 12031
InChIKey: MCPFEAJYKIXPQF-YUHHNXHOSA-N
Canonical SMILES: CC1OC3OC%11C(O)C(O)COC%11(OC(=O)C7%10(CCC(C)(C)CC%10(C8=CCC6C9(C)(CC(O)C(OC5OC(CO)C(O)C(O)C5(OC4OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC2OCC(O)C(O)C2(O))C3(O))C(O)C4(O)))C(C)(CO)C9(CCC6(C)C8(C)(CC7))))))
Standard InChI: InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26?,28-,29-,30+,31-,32?,33+,34+,35+,38-,39-,40+,41?,42-,43?,44?,45-,46-,47?,48?,49?,50-,51-,52-,53?,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1
Stored Murcko scaffold: O1[CH]CCC[CH]OC2COC(OC3CCCOC3O[CH]C45CCCCC5C6=CCC7C(CCC8CC(OC9OCCCC9OC%10OCC1CC%10)CCC87)C6CC4)CC2OC%11OCCCC%11

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 29; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 14; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 445.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1319.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.903; 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 · 3199700