Structure of molecule 13056

Molecule card · MolClass #13056

1917699

1917699: 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
13056
InChIKey
SBVPKRPODDSRAN-CVKSISIWSA-N
Canonical SMILES
CC(C)(C)c3cc(cc(C=NNC(=O)c1ccc(cc1)c2ccccc2)c3(O))Br
Standard InChI
InChI=1S/C24H23BrN2O2/c1-24(2,3)21-14-20(25)13-19(22(21)28)15-26-27-23(29)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15,28H,1-3H3,(H,27,29)/b26-15+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2ccc(cc2)-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
61.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.356 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.128
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 · 1917699