Molecule card · MolClass #12027

874122

874122: 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: 12027
InChIKey: JWFLIMIGORGZMQ-UHFFFAOYSA-N
Canonical SMILES: COc1c(O)c2C(=O)CC3OCOc4cc(O)c5C(=O)C(OC)C(CC(C)O)c6c(c1(CC(C)O))c2c3c4c56
Standard InChI: InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-32,35H,5-6,9H2,1-4H3
Stored Murcko scaffold: O1c2ccc3cccc4c5cccc6ccc(OC1)c(c2c34)c65

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.465; 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 · 874122