Molecule card · MolClass #11898

2060031

2060031: 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: 11898
InChIKey: OQMUOVSEPOBWMK-FDGFJIMDSA-N
Canonical SMILES: CC3(C)(C(=O)C=CC4(C)(C5CCC2(C)(C(CC1OC12C5(C)(C(=O)C(O)=C34))c6ccoc6)))
Standard InChI: InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16?,18+,23+,24-,25-,26+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2CC3OC34C5[CH]C=C6C[CH]C=CC6C5CCC24

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.

CEDRELONE#2160
3054122#11895
CC(=O)OC1CC2(C)C(CC3OC32C2(C)C1C1(C)C=CC(=O)C(C)(C)C1=C(O)C2=O)c1cocc1#151900
CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321#155465

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.003; 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 · 2060031