Molecule card · MolClass #12325

3652374

3652374: 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: 12325
InChIKey: RBYQHUHTUBZTJB-UHFFFAOYSA-N
Canonical SMILES: COc3cc4nc(nc(NC1CCN(CC1)Cc2ccccc2)c4(cc3(OC)))N5CCCN(CC5)Cc6ccccc6
Standard InChI: InChI=1S/C34H42N6O2/c1-41-31-22-29-30(23-32(31)42-2)36-34(40-17-9-16-38(20-21-40)24-26-10-5-3-6-11-26)37-33(29)35-28-14-18-39(19-15-28)25-27-12-7-4-8-13-27/h3-8,10-13,22-23,28H,9,14-21,24-25H2,1-2H3,(H,35,36,37)
Stored Murcko scaffold: n1c(nc(NC2CCN(Cc3ccccc3)CC2)c4ccccc14)N5CCN(Cc6ccccc6)CCC5

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.

3652461#12343

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.138; 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 · 3652374