Molecule card · MolClass #12081

3552578

3552578: 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: 12081
InChIKey: WHSPCQCHUNSIGE-XDHOZWIPSA-N
Canonical SMILES: CCN(CC)c2ccc(C=NNC(=O)C1CCCCN1)c(O)c2
Standard InChI: InChI=1S/C17H20N4O2/c1-3-21(4-2)14-9-8-13(16(22)11-14)12-19-20-17(23)15-7-5-6-10-18-15/h5-12,22H,3-4H2,1-2H3,(H,20,23)/b19-12+
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
3552673#12082

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 77.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.262; 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 · 3552578