Molecule card · MolClass #12331

3652388

3652388: 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: 12331
InChIKey: OBCMULWGNKKUMP-UHFFFAOYSA-N
Canonical SMILES: COc2cc3nc(nc(Nc1ccc(F)c(c1)Cl)c3(cc2(OC)))N4CCCCCC4
Standard InChI: InChI=1S/C22H24ClFN4O2/c1-29-19-12-15-18(13-20(19)30-2)26-22(28-9-5-3-4-6-10-28)27-21(15)25-14-7-8-17(24)16(23)11-14/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,26,27)
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: 430.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.714; 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 · 3652388