Molecule card · MolClass #11929

2060216

2060216: 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: 11929
InChIKey: DJDRQIXLFYUYAA-RTWAWAEBSA-N
Canonical SMILES: COc4cc5OCC3Oc2c(ccc1oc(cc12)C(C)C)C(=O)C3c5(cc4(OC))
Standard InChI: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-9,11,20-21H,10H2,1-4H3/t20-,21+/m1/s1
Stored Murcko scaffold: o1ccc2c1ccc3[CH]C4c5ccccc5OCC4Oc32

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.

ISOROTENONE#2183
COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2#155559

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.895; 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 · 2060216