Molecule card · MolClass #12345

3652467

3652467: 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: 12345
InChIKey: JJQKPGRUACTLNQ-UHFFFAOYSA-N
Canonical SMILES: COc3ccc4nc(nc(NC1CCN(CC1)Cc2ccccc2)c4(c3))N5CCCN(C)CC5
Standard InChI: InChI=1S/C27H36N6O/c1-31-13-6-14-33(18-17-31)27-29-25-10-9-23(34-2)19-24(25)26(30-27)28-22-11-15-32(16-12-22)20-21-7-4-3-5-8-21/h3-5,7-10,19,22H,6,11-18,20H2,1-2H3,(H,28,29,30)
Stored Murcko scaffold: n1c(nc(NC2CCN(Cc3ccccc3)CC2)c4ccccc14)N5CCNCCC5

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.

3650892#12277
3652458#12342

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 56.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.025; 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 · 3652467