Structure of molecule 13146

Molecule card · MolClass #13146

1918361

1918361: 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
13146
InChIKey
PDERQCARAKXNEU-UHFFFAOYSA-N
Canonical SMILES
Cc2ccc(NC(=O)COc1ccc(cc1(C))[N+](=O)[O-])c(c2)Br
Standard InChI
InChI=1S/C16H15BrN2O4/c1-10-3-5-14(13(17)7-10)18-16(20)9-23-15-6-4-12(19(21)22)8-11(15)2/h3-8H,9H2,1-2H3,(H,18,20)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2ccccc2

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.

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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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
81.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.205 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.655
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 · 1918361