Molecule card · MolClass #12324

3652371

3652371: 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: 12324
InChIKey: BPLKAFSFFOXIIJ-UHFFFAOYSA-N
Canonical SMILES: COc3cc4nc(nc(NC1CCN(CC1)Cc2ccccc2)c4(cc3(OC)))N5CCCCCC5
Standard InChI: InChI=1S/C28H37N5O2/c1-34-25-18-23-24(19-26(25)35-2)30-28(33-14-8-3-4-9-15-33)31-27(23)29-22-12-16-32(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,3-4,8-9,12-17,20H2,1-2H3,(H,29,30,31)
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.

3652464#12344

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.161; 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 · 3652371