Molecule card · MolClass #40978

24810655

24810655: 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: 24810655Mitochondrial Fusion · compound_name
MolClass ID: 40978
InChIKey: BXRIGYXJWOMXNY-UHFFFAOYSA-N
Canonical SMILES: O=CN1CCN(CC1)C(C(=O)NC2CCCC2)c3cc4OCOc4(cc3[N+](=O)[O-])
Standard InChI: InChI=1S/C19H24N4O6/c24-11-21-5-7-22(8-6-21)18(19(25)20-13-3-1-2-4-13)14-9-16-17(29-12-28-16)10-15(14)23(26)27/h9-11,13,18H,1-8,12H2,(H,20,25)
Stored Murcko scaffold: [N]1CCN(CC1)C([CH]NC2CCCC2)c3ccc4OCOc4c3

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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.646; 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 · 24810655