Molecule card · MolClass #12323

3652363

3652363: 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: 12323
InChIKey: GRIJBVLEXKWQDT-UHFFFAOYSA-N
Canonical SMILES: COc3cc4nc(nc(NC1CCN(CC1)Cc2ccccc2)c4(cc3(OC)))Cl
Standard InChI: InChI=1S/C22H25ClN4O2/c1-28-19-12-17-18(13-20(19)29-2)25-22(23)26-21(17)24-16-8-10-27(11-9-16)14-15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,24,25,26)
Stored Murcko scaffold: n1cnc(NC2CCN(Cc3ccccc3)CC2)c4ccccc14

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.

1429650#11983
3652428#12337
3652449#12340

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.913 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.593; 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 · 3652363