Molecule card · MolClass #45280

14727043

14727043: 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: 14727043Mitochondrial Fusion · compound_name
MolClass ID: 45280
InChIKey: RGWGQAIGACORTH-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)NN2C=NC=3c4ccccc4(CC1(CCCCC1)C=3(C2(=O)))
Standard InChI: InChI=1S/C20H23N3O2/c1-2-16(24)22-23-13-21-18-15-9-5-4-8-14(15)12-20(17(18)19(23)25)10-6-3-7-11-20/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,22,24)
Stored Murcko scaffold: n1cnc2-c3ccccc3CC4(c2c1)CCCCC4

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.

1223759#13403
14727037#26440
848363#52489
NC(=O)CSC1=NC2c3ccccc3CC3(CCCCC3)C=2C(=O)N1CC=C#151389

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.099; 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 · 14727043