Structure of molecule 44706

Molecule card · MolClass #44706

24814861

24814861: 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
24814861Mitochondrial Fusion · compound_name
MolClass ID
44706
InChIKey
PGCCBECMXDQXGR-FSJBWODESA-N
Canonical SMILES
Cc3ccc(N=Cc2cc(Cc1ccccc1Cl)cc(c2(O))[N+](=O)[O-])c(O)c3
Standard InChI
InChI=1S/C21H17ClN2O4/c1-13-6-7-18(20(25)8-13)23-12-16-10-14(11-19(21(16)26)24(27)28)9-15-4-2-3-5-17(15)22/h2-8,10-12,25-26H,9H2,1H3/b23-12+
Stored Murcko scaffold
N(=Cc1cccc(c1)Cc2ccccc2)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
3
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
95.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.824 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.128
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.

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

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24814861