Molecule card · MolClass #15340

1678689

1678689: 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: 15340
InChIKey: MELKBKVKSUEZMJ-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2cn3nc4CCCCc4(nc3(n2))
Standard InChI: InChI=1S/C15H14N4/c1-2-6-11(7-3-1)14-10-19-15(17-14)16-12-8-4-5-9-13(12)18-19/h1-3,6-7,10H,4-5,8-9H2
Stored Murcko scaffold: n1c2nc3c(nn2cc1-c4ccccc4)CCCC3

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.

14729334#31467
14731211#37878
857861#38644
14729335#38673

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.909; 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.

Auto-fluorescence Prediction
Dataset #13 · 1678689