Molecule card · MolClass #43699

4241915

4241915: 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: 4241915Mitochondrial Fusion · compound_name
MolClass ID: 43699
InChIKey: BIFUUINQYFIGMS-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C3CC(Nc2nnnn23)c4cccc(c4)Br
Standard InChI: InChI=1S/C16H14BrN5/c17-13-8-4-7-12(9-13)14-10-15(11-5-2-1-3-6-11)22-16(18-14)19-20-21-22/h1-9,14-15H,10H2,(H,18,19,21)
Stored Murcko scaffold: n1nc2NC(c3ccccc3)CC(c4ccccc4)n2n1

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.

4252038#29361
4249215#43130
4254487#45016
4241363#47170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.22 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.343; 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 · 4241915