Molecule card · MolClass #11726

3214576

3214576: 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: 11726
InChIKey: PRUDVMZENBGBHS-ZVHZXABRSA-N
Canonical SMILES: COc2cc(C=NNC(=O)CCCCCC(=O)Nc1ccccc1(O))c(cc2(OC))Br
Standard InChI: InChI=1S/C22H26BrN3O5/c1-30-19-12-15(16(23)13-20(19)31-2)14-24-26-22(29)11-5-3-4-10-21(28)25-17-8-6-7-9-18(17)27/h6-9,12-14,27H,3-5,10-11H2,1-2H3,(H,25,28)(H,26,29)/b24-14+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CCCCC[CH]Nc2ccccc2

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.

3214218#11691
3214288#11695
3214226#11700
3214242#11702
3214488#11719
3214560#11725
3214678#11737
3214816#11749

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.453; 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 · 3214576