Molecule card · MolClass #12516

1913863

1913863: 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: 12516
InChIKey: XPSYPOUJRNIUSB-YVLHZVERSA-N
Canonical SMILES: CCN(CC)c1ccc(cc1)C=NNc2nc(C)nc(N)n2
Standard InChI: InChI=1S/C15H21N7/c1-4-22(5-2)13-8-6-12(7-9-13)10-17-21-15-19-11(3)18-14(16)20-15/h6-10H,4-5H2,1-3H3,(H3,16,18,19,20,21)/b17-10-
Stored Murcko scaffold: n1cnc(nc1)NN=Cc2ccccc2

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.153; 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.

Xenopus Actin Polymerization
Dataset #12 · 1913863