Molecule card · MolClass #11897

2060030

2060030: 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: 11897
InChIKey: SWTDXMBCOHIACK-HJFYQMTDSA-N
Canonical SMILES: COC(=O)CC5C(C)(C)C(=O)C4CC3C(CCC2(C)(C3(=CC(=O)OC2(c1ccoc1))))C5(C)(C4(=O))
Standard InChI: InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,11,13,15-17,19,24H,6,8,10,12H2,1-5H3/t15?,16-,17?,19-,24-,26+,27+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C=C3C2CCC4C5[CH]C([CH]CC5)CC34

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.612; 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 · 2060030