Molecule card · MolClass #13510

1624942

1624942: 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: 13510
InChIKey: KLJWWEBUVKJULJ-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C(Nc2ccc(cc2)Br)C3CCNCC3
Standard InChI: InChI=1S/C18H15BrN2/c19-16-6-8-17(9-7-16)21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13,18,21H
Stored Murcko scaffold: n1ccc(cc1)C(Nc2ccccc2)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.

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.66; 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 · 1624942