Structure of molecule 50936

Molecule card · MolClass #50936

17413688

17413688: 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
17413688Mitochondrial Fusion · compound_name
MolClass ID
50936
InChIKey
CINIOTHJRRSEFQ-UHFFFAOYSA-N
Canonical SMILES
CCCCC4(Cc1ccccc1[N+](=O)[O-])(C(=O)N(c2ccccc2)N(c3ccccc3)C4(=O))
Standard InChI
InChI=1S/C26H25N3O4/c1-2-3-18-26(19-20-12-10-11-17-23(20)29(32)33)24(30)27(21-13-6-4-7-14-21)28(25(26)31)22-15-8-5-9-16-22/h4-17H,2-3,18-19H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C([CH]N2c3ccccc3)Cc4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
83.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.495 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.757
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 · 17413688