Structure of molecule 45295

Molecule card · MolClass #45295

24824832

24824832: 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
24824832Mitochondrial Fusion · compound_name
MolClass ID
45295
InChIKey
RXDZUJZHGZIWFU-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(C(=O)C[N+]12(CCN(CC1)CC2))c(C)n3c4ccc(cc4)Br
Standard InChI
InChI=1S/C20H25BrN3O/c1-15-13-19(16(2)23(15)18-5-3-17(21)4-6-18)20(25)14-24-10-7-22(8-11-24)9-12-24/h3-6,13H,7-12,14H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-n2ccc(c2)[CH]C[N+]34CCN(CC3)CC4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
25.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.336 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.521
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 · 24824832