Molecule card · MolClass #12142

3622614

3622614: 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: 12142
InChIKey: ZIUNAPXGAHJTCC-JNUDPDCDSA-N
Canonical SMILES: ONC(=O)CCCCCOc1cccc(c1)C(=O)NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCC34
Standard InChI: InChI=1S/C34H42N4O7/c39-31(37-43)17-4-3-7-20-44-28-14-9-13-27(22-28)34(42)36-35-23-25-11-8-12-26(21-25)24-38-29-15-10-16-30(29)45-33(41)19-6-2-1-5-18-32(38)40/h1-2,8-9,11-14,21-23,29-30,43H,3-7,10,15-20,24H2,(H,36,42)(H,37,39)/b2-1+,35-23+/t29-,30-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCC23)N[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.

3622584#12137
3622588#12139

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 618.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.524; 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 · 3622614