Structure of molecule 50981

Molecule card · MolClass #50981

17413149

17413149: 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
17413149Mitochondrial Fusion · compound_name
MolClass ID
50981
InChIKey
HLOGVJRVWAHNFV-UHFFFAOYSA-N
Canonical SMILES
Cc5cc(ccc5(NC(=O)CN3C(=O)C4C2CC(c1ccccc1)C(C2)C4(C3(=O))))Br
Standard InChI
InChI=1S/C24H23BrN2O3/c1-13-9-16(25)7-8-19(13)26-20(28)12-27-23(29)21-15-10-17(14-5-3-2-4-6-14)18(11-15)22(21)24(27)30/h2-9,15,17-18,21-22H,10-12H2,1H3,(H,26,28)
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
467.355 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.805
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 · 17413149