Molecule card · MolClass #48621

4241432

4241432: 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: 4241432Mitochondrial Fusion · compound_name
MolClass ID: 48621
InChIKey: ZDOUKWULYSCXNZ-UHFFFAOYSA-N
Canonical SMILES: CCCN5C(=O)C3C(C(=O)Nc1cccc(c1)OC)C2C=CC3(O2)C5(C(=O)NC4CCCCC4)
Standard InChI: InChI=1S/C26H33N3O5/c1-3-14-29-22(24(31)27-16-8-5-4-6-9-16)26-13-12-19(34-26)20(21(26)25(29)32)23(30)28-17-10-7-11-18(15-17)33-2/h7,10-13,15-16,19-22H,3-6,8-9,14H2,1-2H3,(H,27,31)(H,28,30)
Stored Murcko scaffold: [N]1[CH]C2C([CH]Nc3ccccc3)C4OC2(C=C4)C1[CH]NC5CCCCC5

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: 7; 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: 96.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.79; 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 · 4241432