Structure of molecule 50634

Molecule card · MolClass #50634

17506583

17506583: 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
17506583Mitochondrial Fusion · compound_name
MolClass ID
50634
InChIKey
NAUKFAQOBSILGU-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccc(cc1[N+](=O)[O-])Cl)N(Cc2ccccc2)Cc3ccccc3
Standard InChI
InChI=1S/C21H17ClN2O3/c22-18-11-12-19(20(13-18)24(26)27)21(25)23(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-13H,14-15H2
Stored Murcko scaffold
c1ccc(cc1)[CH]N(Cc2ccccc2)Cc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
63.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
380.825 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.503
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 · 17506583