Molecule card · MolClass #12909

1916709

1916709: 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: 12909
InChIKey: XBXPDSMJFMCJMZ-YBFXNURJSA-N
Canonical SMILES: C1CNc2ccc(cc2(C1))N=Cc3ccc(cc3)Br
Standard InChI: InChI=1S/C16H11BrN2/c17-14-5-3-12(4-6-14)11-19-15-7-8-16-13(10-15)2-1-9-18-16/h1-11H/b19-11+
Stored Murcko scaffold: n1cccc2cc(N=Cc3ccccc3)ccc12

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.176 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.577; 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 · 1916709