Molecule card · MolClass #12369

3652595

3652595: 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: 12369
InChIKey: XEGYFZCDQFDWBT-PLMHJAHASA-N
Canonical SMILES: CC(C=CC(=O)NO)=Cc1cccc(c1)OCc2ccc(cc2)COc3ccc4CCNCc4(c3)
Standard InChI: InChI=1S/C29H26N2O4/c1-21(5-12-29(32)31-33)15-24-3-2-4-27(16-24)34-19-22-6-8-23(9-7-22)20-35-28-11-10-25-13-14-30-18-26(25)17-28/h2-18,33H,19-20H2,1H3,(H,31,32)/b12-5+,21-15+
Stored Murcko scaffold: n1ccc2ccc(OCc3ccc(cc3)COc4ccccc4)cc2c1

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.

3652591#12368

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.451; 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 · 3652595