Molecule card · MolClass #12340

3652449

3652449: 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: 12340
InChIKey: WRTVYMSDMAXYPY-UHFFFAOYSA-N
Canonical SMILES: COc3ccc4nc(nc(NC1CCN(CC1)Cc2ccccc2)c4(c3))Cl
Standard InChI: InChI=1S/C21H23ClN4O/c1-27-17-7-8-19-18(13-17)20(25-21(22)24-19)23-16-9-11-26(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,23,24,25)
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
3652363#12323
3652428#12337

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: 50.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.678; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3652449