Molecule card · MolClass #13180

1273526

1273526: 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: 13180
InChIKey: INFGBOFNBJAQHW-UHFFFAOYSA-N
Canonical SMILES: CCN2c3ccccc3(C(=N)C1CCCC12)
Standard InChI: InChI=1S/C14H16N2/c1-2-16-12-8-4-3-6-10(12)14(15)11-7-5-9-13(11)16/h3-4,6,8,15H,2,5,7,9H2,1H3
Stored Murcko scaffold: c1ccc2NC3=C([CH]c2c1)CCC3

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.

1641277#13199
1918594#13205
1386116#13231
1918675#13233
1657423#13245
24780123#49830

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 212.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.074; 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 · 1273526