Molecule card · MolClass #11784

3103894

3103894: 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: 11784
InChIKey: GBOGMAARMMDZGR-JNQYJPGFSA-N
Canonical SMILES: CC2CCCC(O)C=CC(=O)OC34(C(=O)NC(Cc1ccccc1)C4(C(C)C(=C)C(O)C3(C=CC2)))
Standard InChI: InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15-/t18-,19-,22-,23+,24+,26?,27-,29-/m1/s1
Stored Murcko scaffold: O1[CH]C=CCCCCCCC=CC2C[CH]CC3C(N[CH]C123)Cc4ccccc4

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.

3414684#17707
56422442#26257

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.609 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.968; 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 · 3103894