Molecule card · MolClass #12984

1917343

1917343: 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: 12984
InChIKey: HDBWLDOELCTODF-HZHRSRAPSA-N
Canonical SMILES: O=C(NN=Cc1ccccc1Br)C(Oc2ccccc2)Oc3ccccc3
Standard InChI: InChI=1S/C21H17BrN2O3/c22-19-14-8-7-9-16(19)15-23-24-20(25)21(26-17-10-3-1-4-11-17)27-18-12-5-2-6-13-18/h1-15,21H,(H,24,25)/b23-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C(Oc2ccccc2)Oc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.466; 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 · 1917343