Structure of molecule 45730

Molecule card · MolClass #45730

4249021

4249021: 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
4249021Mitochondrial Fusion · compound_name
MolClass ID
45730
InChIKey
YECXXUPRFVBJGL-UHFFFAOYSA-N
Canonical SMILES
CCS(=O)(=O)N1CCCC(C1)C(=O)NCc2cccnc2
Standard InChI
InChI=1S/C14H21N3O3S/c1-2-21(19,20)17-8-4-6-13(11-17)14(18)16-10-12-5-3-7-15-9-12/h3,5,7,9,13H,2,4,6,8,10-11H2,1H3,(H,16,18)
Stored Murcko scaffold
n1cccc(c1)CN[CH]C2CNCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
87.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.401 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.179
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 · 4249021