Molecule card · MolClass #12082

3552673

3552673: 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: 12082
InChIKey: GRHKLRYTPWLWRT-GZTJUZNOSA-N
Canonical SMILES: OCCOc2ccccc2(C=NNC(=O)C1CCCCN1)
Standard InChI: InChI=1S/C15H15N3O3/c19-9-10-21-14-7-2-1-5-12(14)11-17-18-15(20)13-6-3-4-8-16-13/h1-8,11,19H,9-10H2,(H,18,20)/b17-11+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ncccc2

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.

1936274#11864
3552578#12081

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.901; 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 · 3552673