Molecule card · MolClass #13526

1466607

1466607: 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: 13526
InChIKey: JJVZDCRRLDVAIN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc3c(c1)c2C[N+](C)(C)CCc2n3(C)
Standard InChI: InChI=1S/C15H21N2/c1-11-5-6-14-12(9-11)13-10-17(3,4)8-7-15(13)16(14)2/h5-6,9H,7-8,10H2,1-4H3/q+1
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3c2C[NH2+]CC3

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: 0; 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: 4.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.607; 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 · 1466607