Molecule card · MolClass #40567

24810362

24810362: 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: 24810362Mitochondrial Fusion · compound_name
MolClass ID: 40567
InChIKey: GTJKIXFJIJJNLT-UHFFFAOYSA-N
Canonical SMILES: O=C(CCNC(=O)CN2C=Cc1ccccc1C2(=O))NCC4CCCC4(c3ccccc3)
Standard InChI: InChI=1S/C26H29N3O3/c30-24(28-17-21-10-6-12-22(21)19-7-2-1-3-8-19)13-15-27-25(31)18-29-16-14-20-9-4-5-11-23(20)26(29)32/h1-5,7-9,11,14,16,21-22H,6,10,12-13,15,17-18H2,(H,27,31)(H,28,30)
Stored Murcko scaffold: c1ccc(cc1)C2CCCC2CN[CH]CCN[CH]CN3C=Cc4ccccc4[CH]3

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.455; 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 · 24810362