Molecule card · MolClass #12438

1912584

1912584: 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: 12438
InChIKey: YFQVSTNNJZZYLY-UHFFFAOYSA-N
Canonical SMILES: N#CC2C(N)NC(CC2(c1ccccc1))c3ccccc3
Standard InChI: InChI=1S/C18H13N3/c19-12-16-15(13-7-3-1-4-8-13)11-17(21-18(16)20)14-9-5-2-6-10-14/h1-11H,(H2,20,21)
Stored Murcko scaffold: n1ccc(cc1-c2ccccc2)-c3ccccc3

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.

51090715#28241
49645210#31139
51090746#33836

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.702; 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 · 1912584