Molecule card · MolClass #12171

3622797

3622797: 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: 12171
InChIKey: QZBCWEBJCAOOPQ-TZTSCODHSA-N
Canonical SMILES: ONC(=O)CCCCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)CN4C(=O)CCC=CCCC(=O)OC3CCCC34
Standard InChI: InChI=1S/C35H44N4O7/c40-32(38-44)12-5-3-4-8-23-45-29-21-19-28(20-22-29)35(43)37-36-24-26-15-17-27(18-16-26)25-39-30-10-9-11-31(30)46-34(42)14-7-2-1-6-13-33(39)41/h1-2,15-22,24,30-31,44H,3-14,23,25H2,(H,37,43)(H,38,40)/b2-1+,36-24+/t30-,31-/m0/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)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.

3622801#12172
3622823#12175

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: 632.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.093; 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 · 3622797