Structure of molecule 12058

Molecule card · MolClass #12058

3551980

3551980: 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
12058
InChIKey
YLCXKDOYGJTUOX-RQZCQDPDSA-N
Canonical SMILES
COc2ccc(cc2(C=NNC(=O)c1ccccc1(O)))Br
Standard InChI
InChI=1S/C15H13BrN2O3/c1-21-14-7-6-11(16)8-10(14)9-17-18-15(20)12-4-2-3-5-13(12)19/h2-9,19H,1H3,(H,18,20)/b17-9+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
70.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.179 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.244
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.

  • BetaCell Transdifferentiation

    Dataset #11 · 3551980