Molecule card · MolClass #40588

24799232

24799232: 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: 24799232Mitochondrial Fusion · compound_name
MolClass ID: 40588
InChIKey: FBNLVOUVLZBULW-UHFFFAOYSA-N
Canonical SMILES: C=CCC3(CC=C)(CCCN3(C(=O)CC2C(=O)NCCN2(Cc1cc(cc(c1)OC)OC)))
Standard InChI: InChI=1S/C25H35N3O4/c1-5-8-25(9-6-2)10-7-12-28(25)23(29)17-22-24(30)26-11-13-27(22)18-19-14-20(31-3)16-21(15-19)32-4/h5-6,14-16,22H,1-2,7-13,17-18H2,3-4H3,(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
24784918#42019

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: 2.645; 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 · 24799232