Molecule card · MolClass #41879

24810540

24810540: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24810540Mitochondrial Fusion · compound_name
MolClass ID: 41879
InChIKey: ZQLGSNQYKBUJKK-UHFFFAOYSA-N
Canonical SMILES: O=CN1CCN(CC1)C(C(=O)NC2CCCCC2)c3cc4OCOc4(cc3[N+](=O)[O-])
Standard InChI: InChI=1S/C20H26N4O6/c25-12-22-6-8-23(9-7-22)19(20(26)21-14-4-2-1-3-5-14)15-10-17-18(30-13-29-17)11-16(15)24(27)28/h10-12,14,19H,1-9,13H2,(H,21,26)
Stored Murcko scaffold: [N]1CCN(CC1)C([CH]NC2CCCCC2)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: 418.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.215; 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 · 24810540