Molecule card · MolClass #12351

3652528

3652528: 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: 12351
InChIKey: LXPNGKXRCBOBIU-IUKPUOCZSA-N
Canonical SMILES: CCOc1cc(cc(c1)C(=O)NC(Cc2ccc(cc2)n3cc(nn3)c4cccc(C=CC(=O)NO)c4)C(=O)OC)OCC
Standard InChI: InChI=1S/C32H33N5O7/c1-4-43-26-17-24(18-27(19-26)44-5-2)31(39)33-28(32(40)42-3)16-22-9-12-25(13-10-22)37-20-29(34-36-37)23-8-6-7-21(15-23)11-14-30(38)35-41/h6-15,17-20,28,41H,4-5,16H2,1-3H3,(H,33,39)(H,35,38)/b14-11+/t28-/m0/s1
Stored Murcko scaffold: n1nn(cc1-c2ccccc2)-c3ccc(cc3)CCN[CH]c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.159; 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 · 3652528