Structure of molecule 43053

Molecule card · MolClass #43053

24835157

24835157: 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
24835157Mitochondrial Fusion · compound_name
MolClass ID
43053
InChIKey
WZENEEQIBOWOOQ-UHFFFAOYSA-N
Canonical SMILES
CCCCN(C1=C(N)N(CCC)C(=O)NC1(=O))C(Nc2ccc(F)cc2)=S
Standard InChI
InChI=1S/C18H24FN5O2S/c1-3-5-11-23(18(27)21-13-8-6-12(19)7-9-13)14-15(20)24(10-4-2)17(26)22-16(14)25/h6-9H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,25,26)
Stored Murcko scaffold
[N]1[CH]N[CH]C([N][CH]Nc2ccccc2)=C1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
122.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.481 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.357
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24835157