Structure of molecule 33556

Molecule card · MolClass #33556

4262162

4262162: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
4262162Antifungal Pump Inhibitors · compound_name
4262162Mitochondrial Fusion · compound_name
MolClass ID
33556
InChIKey
ONUISCLVTUEXCR-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N2C(N)=C(C(=O)NC2(=O))Br
Standard InChI
InChI=1S/C11H10BrN3O3/c1-18-7-4-2-6(3-5-7)15-9(13)8(12)10(16)14-11(15)17/h2-5H,13H2,1H3,(H,14,16,17)
Stored Murcko scaffold
c1ccc(cc1)N2C=C[CH]N[CH]2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
84.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.119 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.176
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 4262162

  • Mitochondrial Fusion

    Dataset #19 · 4262162