Molecule card · MolClass #44984

24785262

24785262: 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: 24785262Mitochondrial Fusion · compound_name
MolClass ID: 44984
InChIKey: MBXPLGXINQJUJK-UHFFFAOYSA-N
Canonical SMILES: OCCN(Cc1ccccc1)C(=O)CC3C(=O)NCCN3(Cc2ccoc2)
Standard InChI: InChI=1S/C20H25N3O4/c24-10-9-23(13-16-4-2-1-3-5-16)19(25)12-18-20(26)21-7-8-22(18)14-17-6-11-27-15-17/h1-6,11,15,18,24H,7-10,12-14H2,(H,21,26)
Stored Murcko scaffold: [N]([CH]CC1[CH]NCCN1Cc2cocc2)Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.047; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24785262