Molecule card · MolClass #13392

1681828

1681828: 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: 13392
InChIKey: SAFXXMCKPAGZHZ-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N3CCC2C(N)c4cc(ccc4(NC23))Br
Standard InChI: InChI=1S/C19H18BrN3O/c1-2-24-14-6-4-13(5-7-14)23-10-9-15-18(21)16-11-12(20)3-8-17(16)22-19(15)23/h3-8,11H,2,9-10H2,1H3,(H2,21,22)
Stored Murcko scaffold: n1c2ccccc2cc3c1N(c4ccccc4)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.

1458798#13161
1670790#13257
1541931#13650
49679670#27994
856411#39247
24795742#39301
14724377#39463
24809657#42962

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.226; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1681828