Molecule card · MolClass #13260

1918847

1918847: 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: 13260
InChIKey: UHZKYCUGAAGKSQ-UHFFFAOYSA-N
Canonical SMILES: CC3=Nc2c(ccc1CCCNc12)C3(C)(C)
Standard InChI: InChI=1S/C14H14N2/c1-9-14(2,3)11-7-6-10-5-4-8-15-12(10)13(11)16-9/h4-8H,1-3H3
Stored Murcko scaffold: n1cccc2ccc3c(N=CC3)c12

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 210.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.652; 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 · 1918847