Molecule card · MolClass #12256

3644337

3644337: 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: 12256
InChIKey: ZSPJPBUGJWEYMF-QVWWMRLHSA-N
Canonical SMILES: OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCN(CC3)Cc4ccccc4)C5COc6ccccc6(C5(=O))
Standard InChI: InChI=1S/C34H34N2O6/c37-21-25-10-12-26(13-11-25)22-41-32-19-27(29-23-40-30-9-5-4-8-28(30)33(29)38)18-31(42-32)34(39)36-16-14-35(15-17-36)20-24-6-2-1-3-7-24/h1-13,18,23,27,32,37H,14-17,19-22H2/t27-,32+/m0/s1
Stored Murcko scaffold: O1C=C([CH]c2ccccc12)C3C=C(OC(OCc4ccccc4)C3)[CH]N5CCN(Cc6ccccc6)CC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.439; 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 · 3644337