Molecule card · MolClass #12168

3622767

3622767: 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: 12168
InChIKey: ZMZNGKQYZGUGEW-PTLNKOHLSA-N
Canonical SMILES: ONC(=O)CCCCCCOc1cccc(c1)C(=O)NN=Cc2ccc(cc2)CN4C(=O)CCC=CCCC(=O)OC3CCCCC34
Standard InChI: InChI=1S/C36H46N4O7/c41-33(39-45)16-5-3-4-10-23-46-30-13-11-12-29(24-30)36(44)38-37-25-27-19-21-28(22-20-27)26-40-31-14-8-9-15-32(31)47-35(43)18-7-2-1-6-17-34(40)42/h1-2,11-13,19-22,24-25,31-32,45H,3-10,14-18,23,26H2,(H,38,44)(H,39,41)/b2-1+,37-25+/t31-,32-/m1/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC3CCCCC23)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.

3622737#12166
3622741#12167

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 646.774 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.451; 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 · 3622767