Molecule card · MolClass #13169

1918454

1918454: 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: 13169
InChIKey: KRDBWWMPMKJBMX-ZDLGFXPLSA-N
Canonical SMILES: CC(=NNC(=O)C2C1CCCCC12)c3ccc(cc3)Br
Standard InChI: InChI=1S/C16H19BrN2O/c1-10(11-6-8-12(17)9-7-11)18-19-16(20)15-13-4-2-3-5-14(13)15/h6-9,13-15H,2-5H2,1H3,(H,19,20)/b18-10-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C2C3CCCCC23

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.

1922513#13638
1922938#13682

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.4; 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 · 1918454