Structure of molecule 43126

Molecule card · MolClass #43126

24826372

24826372: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24826372Mitochondrial Fusion · compound_name
MolClass ID
43126
InChIKey
XHZFJYLRPSPLRD-UHFFFAOYSA-O
Canonical SMILES
O=C(C[n+]3c1cc(ccc1n2CCCCCc23)C(F)(F)F)Nc4ccc(cc4)Br
Standard InChI
InChI=1S/C21H19BrF3N3O/c22-15-6-8-16(9-7-15)26-19(29)13-28-18-12-14(21(23,24)25)5-10-17(18)27-11-3-1-2-4-20(27)28/h5-10,12H,1-4,11,13H2/p+1
Stored Murcko scaffold
c1ccc(cc1)N[CH]C[n+]2c3ccccc3n4c2CCCCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
37.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
467.303 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.648
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 · 24826372