Molecule card · MolClass #12342

3652458

3652458: 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: 12342
InChIKey: VOPGNEURULSKSL-UHFFFAOYSA-N
Canonical SMILES: CN1CCCN(CC1)c5nc2ccc(cc2c(NC3CCN(CC3)Cc4ccccc4)n5)Br
Standard InChI: InChI=1S/C26H33BrN6/c1-31-12-5-13-33(17-16-31)26-29-24-9-8-21(27)18-23(24)25(30-26)28-22-10-14-32(15-11-22)19-20-6-3-2-4-7-20/h2-4,6-9,18,22H,5,10-17,19H2,1H3,(H,28,29,30)
Stored Murcko scaffold: n1c(nc(NC2CCN(Cc3ccccc3)CC2)c4ccccc14)N5CCNCCC5

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.

3650892#12277
3652467#12345

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.069; 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 · 3652458