Molecule card · MolClass #42019

24784918

24784918: 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: 24784918Mitochondrial Fusion · compound_name
MolClass ID: 42019
InChIKey: DEHXNIHDWMBMAT-UHFFFAOYSA-N
Canonical SMILES: C=CCC3(CC=C)(CCCN3(C(=O)CC2C(=O)NCCN2(Cc1ccc(OC)c(c1)OC)))
Standard InChI: InChI=1S/C25H35N3O4/c1-5-10-25(11-6-2)12-7-14-28(25)23(29)17-20-24(30)26-13-15-27(20)18-19-8-9-21(31-3)22(16-19)32-4/h5-6,8-9,16,20H,1-2,7,10-15,17-18H2,3-4H3,(H,26,30)
Stored Murcko scaffold: c1ccc(cc1)CN2CCN[CH]C2C[CH]N3CCCC3

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.

24780305#39114
24799232#40588

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.377; 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 · 24784918