Molecule card · MolClass #12343

3652461

3652461: 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: 12343
InChIKey: BIVIDYQIEQAKML-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CN2CCCN(CC2)c6nc3ccc(cc3c(NC4CCN(CC4)Cc5ccccc5)n6)Br
Standard InChI: InChI=1S/C32H37BrN6/c33-27-12-13-30-29(22-27)31(34-28-14-18-38(19-15-28)24-26-10-5-2-6-11-26)36-32(35-30)39-17-7-16-37(20-21-39)23-25-8-3-1-4-9-25/h1-6,8-13,22,28H,7,14-21,23-24H2,(H,34,35,36)
Stored Murcko scaffold: n1c(nc(NC2CCN(Cc3ccccc3)CC2)c4ccccc14)N5CCN(Cc6ccccc6)CCC5

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.

3652374#12325

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.267; 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 · 3652461