Molecule card · MolClass #12368

3652591

3652591: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12368
InChIKey: GSIJJZVJJBKRSZ-NIXRKLRYSA-N
Canonical SMILES: CC(C=CC(=O)NO)=Cc4ccccc4(OCc1ccc(cc1)COc2ccc3CCNCc3(c2))
Standard InChI: InChI=1S/C29H26N2O4/c1-21(6-13-29(32)31-33)16-25-4-2-3-5-28(25)35-20-23-9-7-22(8-10-23)19-34-27-12-11-24-14-15-30-18-26(24)17-27/h2-18,33H,19-20H2,1H3,(H,31,32)/b13-6+,21-16+
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.

3652595#12369

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: 4.24; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3652591