Molecule card · MolClass #12118

3622466

3622466: 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: 12118
InChIKey: UPQPYRQAFLXDHY-RCEYHMNSSA-N
Canonical SMILES: ONC(=O)CCCCCCOc4ccc(C(=O)NN=Cc1ccc(cc1)CN2CC(OC(=O)CCC=CCCC2(=O))c3ccccc3)c5ccccc45
Standard InChI: InChI=1S/C42H46N4O7/c47-39(45-51)18-8-3-4-13-27-52-37-26-25-36(34-16-11-12-17-35(34)37)42(50)44-43-28-31-21-23-32(24-22-31)29-46-30-38(33-14-6-5-7-15-33)53-41(49)20-10-2-1-9-19-40(46)48/h1-2,5-7,11-12,14-17,21-26,28,38,51H,3-4,8-10,13,18-20,27,29-30H2,(H,44,50)(H,45,47)/b2-1+,43-28+/t38-/m0/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4cccc5ccccc54

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.

3622625#12146
3622682#12158

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 718.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.83; 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 · 3622466