Molecule card · MolClass #12941

1588520

1588520: 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: 12941
InChIKey: ZESLXYXTEXXGOI-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CCC2=NCCn3cccc23
Standard InChI: InChI=1S/C15H16N2/c1-2-5-13(6-3-1)8-9-14-15-7-4-11-17(15)12-10-16-14/h1-7,11H,8-10,12H2
Stored Murcko scaffold: N1=C(c2cccn2CC1)CCc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 224.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.375; 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 · 1588520