Structure of molecule 50621

Molecule card · MolClass #50621

17506800

17506800: 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
17506800Mitochondrial Fusion · compound_name
MolClass ID
50621
InChIKey
GHMLOAUJNIAWRA-UHFFFAOYSA-N
Canonical SMILES
Cc5cc(c(cc5(NC(=O)CN3C(=O)C4C2CC(c1ccccc1)C(C2)C4(C3(=O))))Cl)Br
Standard InChI
InChI=1S/C24H22BrClN2O3/c1-12-7-17(25)18(26)10-19(12)27-20(29)11-28-23(30)21-14-8-15(13-5-3-2-4-6-13)16(9-14)22(21)24(28)31/h2-7,10,14-16,21-22H,8-9,11H2,1H3,(H,27,29)
Stored Murcko scaffold
c1ccc(cc1)N[CH]CN2[CH]C3C([CH]2)C4CC3CC4c5ccccc5

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
5
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
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
501.8 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.427
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 · 17506800