Structure of molecule 36687

Molecule card · MolClass #36687

17411643

17411643: 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
17411643Mitochondrial Fusion · compound_name
MolClass ID
36687
InChIKey
JCCUFLGXQUXPLE-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(cc1)C3C4C(=NC2(CCCCC2)N34)c5ccccc5
Standard InChI
InChI=1S/C21H21N3O2/c25-24(26)17-11-9-16(10-12-17)19-20-18(15-7-3-1-4-8-15)22-21(23(19)20)13-5-2-6-14-21/h1,3-4,7-12,19-20H,2,5-6,13-14H2
Stored Murcko scaffold
N1=C(c2ccccc2)C3N(C3c4ccccc4)C15CCCCC5

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
58.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.738
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 · 17411643