Molecule card · MolClass #49943

22411896

22411896: 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: 22411896Mitochondrial Fusion · compound_name
MolClass ID: 49943
InChIKey: GXBFEBMKYXOUPH-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N2CCN(CC2)C(=O)c3oc4ccc(cc4(c3(C)))Br
Standard InChI: InChI=1S/C21H21BrN2O3/c1-14-16-13-15(22)7-8-18(16)27-20(14)21(25)24-11-9-23(10-12-24)17-5-3-4-6-19(17)26-2/h3-8,13H,9-12H2,1-2H3
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN(c4ccccc4)CC3

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.

1919800#13380
14728068#51794
3717634#52231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 45.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.45; 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 · 22411896