Structure of molecule 50541

Molecule card · MolClass #50541

17509485

17509485: 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

Imported compound names
17509485Mitochondrial Fusion · compound_name
MolClass ID
50541
InChIKey
ATEJGBHABVPZTF-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(ccc1[N+](=O)[O-])C(=O)NN3C(=O)c4ccccc4(N=C3(c2ccc(cc2)Br))
Standard InChI
InChI=1S/C22H15BrN4O4/c1-13-12-15(8-11-19(13)27(30)31)21(28)25-26-20(14-6-9-16(23)10-7-14)24-18-5-3-2-4-17(18)22(26)29/h2-12H,1H3,(H,25,28)
Stored Murcko scaffold
N=1c2ccccc2[CH]N(N[CH]c3ccccc3)C1c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
104.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
479.283 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.484
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.

  • Mitochondrial Fusion

    Dataset #19 · 17509485