Molecule card · MolClass #12344

3652464

3652464: 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: 12344
InChIKey: WYFXGIJHMQXPFF-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CN2CCC(CC2)Nc4nc(nc3ccc(cc34)Br)N5CCCCCC5
Standard InChI: InChI=1S/C26H32BrN5/c27-21-10-11-24-23(18-21)25(30-26(29-24)32-14-6-1-2-7-15-32)28-22-12-16-31(17-13-22)19-20-8-4-3-5-9-20/h3-5,8-11,18,22H,1-2,6-7,12-17,19H2,(H,28,29,30)
Stored Murcko scaffold: n1c(nc(NC2CCN(Cc3ccccc3)CC2)c4ccccc14)N5CCCCCC5

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.

3652371#12324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.29; 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 · 3652464