Molecule card · MolClass #11974

2069309

2069309: 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: 11974
InChIKey: PSHVMULPAKPGLZ-UXHICEINSA-N
Canonical SMILES: COc4cc5OCC3Oc2c(ccc1OC(C)(C)CCc12)C(=O)C3c5(cc4(OC))
Standard InChI: InChI=1S/C23H24O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-6,9-10,19-20H,7-8,11H2,1-4H3/t19-,20+/m1/s1
Stored Murcko scaffold: O1c2ccc3[CH]C4c5ccccc5OCC4Oc3c2CCC1

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.278; 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 · 2069309