Molecule card · MolClass #11917

3173749

3173749: 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: 11917
InChIKey: DTFARBHXORYQBF-XHEPWMPHSA-N
Canonical SMILES: COc4cc5OCC3Oc2c(ccc1OC(Cc12)C(C)C)C(=O)C3c5(cc4(OC))
Standard InChI: InChI=1S/C23H24O6/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/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16?,20-,21+/m1/s1
Stored Murcko scaffold: O1c2ccc3[CH]C4c5ccccc5OCC4Oc3c2CC1

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.

LOPAC 01192#1200
ROTENONE#2136
6758#9694
COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(C)C#151916

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: 63.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.158; 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 · 3173749