Structure of molecule 49373

Molecule card · MolClass #49373

24810073

24810073: 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
24810073Mitochondrial Fusion · compound_name
MolClass ID
49373
InChIKey
ZOKXEXIAJFDXMA-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1ccc(c(c1)Cl)N2CCCC2)c3ccc(o3)[N+](=O)[O-]
Standard InChI
InChI=1S/C15H14ClN3O4/c16-11-9-10(3-4-12(11)18-7-1-2-8-18)17-15(20)13-5-6-14(23-13)19(21)22/h3-6,9H,1-2,7-8H2,(H,17,20)
Stored Murcko scaffold
o1cccc1[CH]Nc2ccc(cc2)N3CCCC3

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
3
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
88.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
335.743 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.214
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 · 24810073