Molecule card · MolClass #12328

3652380

3652380: 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: 12328
InChIKey: RPEONPJMEOOCNS-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc(nc(NC1CCCCC1)c3(cc2(OC)))N4CCCCCC4
Standard InChI: InChI=1S/C22H32N4O2/c1-27-19-14-17-18(15-20(19)28-2)24-22(26-12-8-3-4-9-13-26)25-21(17)23-16-10-6-5-7-11-16/h14-16H,3-13H2,1-2H3,(H,23,24,25)
Stored Murcko scaffold: n1c(nc(NC2CCCCC2)c3ccccc13)N4CCCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 59.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.395; 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 · 3652380