Molecule card · MolClass #12032

3199701

3199701: 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: 12032
InChIKey: QAJWKFYVBWJRPG-ZKUZTEBESA-N
Canonical SMILES: COC5CC(C)OC(CCC(C)C(O)C(C)C1OC(=O)C=CC(C)=CCC(O)CC4CCCC(CC(OC)C(C)C(O)CC(O)C(C)C(OC(=O)C=CC(C)=CCC(O)CC2CCCC(CC(OC)C(C)C(O)CC(O)C1(C))O2)C(C)C(O)C(C)CCC3CC(CC(C)O3)OC)O4)C5
Standard InChI: InChI=1S/C78H136O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h23-26,33-34,47-72,75-84,87-88H,17-22,27-32,35-44H2,1-16H3/b33-25-,34-26-,45-23-,46-24-/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72?,75-,76-,77-,78?/m0/s1
Stored Murcko scaffold: O1[CH]C=CC=CCCCC2OC(CCCCCCCC(O[CH]C=CC=CCCCC3OC(CCCCCCCC1CCCCCC4OCCCC4)CCC3)CCCCCC5OCCCC5)CCC2

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: 20; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 288.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1393.905 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.71; 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 · 3199701