Molecule card · MolClass #11975

3079218

3079218: 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: 11975
InChIKey: QFRUZVNPYYYLAN-JQFPPNBKSA-N
Canonical SMILES: COC(=O)CC4C(C)(C)C(O)CC3OC25(CC(=O)OC(c1ccoc1)C5(C)(CCC(C2(=C))C34(C)))
Standard InChI: InChI=1S/C27H36O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-20,23,28H,1,7,9,11-13H2,2-6H3/t17-,18+,19+,20+,23+,25+,26-,27+/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]CC34OC5CCCCC5C([CH]3)CCC24

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.

2060118#11912
2060408#11937
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C#155484
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(OC(C)=O)C(C)(C)C(CC(=O)OC)C12C#155545

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.92; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3079218