Molecule card · MolClass #39419

14737144

14737144: 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: 14737144Mitochondrial Fusion · compound_name
MolClass ID: 39419
InChIKey: VRSGNELQHHXBEA-UHFFFAOYSA-N
Canonical SMILES: C=CCN(C(=O)Cn3ncc2COc1ccc(C)cc1c23)c4ccccc4
Standard InChI: InChI=1S/C22H21N3O2/c1-3-11-24(18-7-5-4-6-8-18)21(26)14-25-22-17(13-23-25)15-27-20-10-9-16(2)12-19(20)22/h3-10,12-13H,1,11,14-15H2,2H3
Stored Murcko scaffold: [N]([CH]Cn1ncc2c1-c3ccccc3OC2)c4ccccc4

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.

1988329#16667
7965114#33916

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.162; 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 · 14737144