Structure of molecule 44664

Molecule card · MolClass #44664

24815143

24815143: 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
24815143Mitochondrial Fusion · compound_name
MolClass ID
44664
InChIKey
WAQBAPIKVCDCOB-UHFFFAOYSA-N
Canonical SMILES
CCN1CCN(CC1)C3=CC(=O)N(Cc2ccc(F)cc2)C(=O)N3
Standard InChI
InChI=1S/C17H21FN4O2/c1-2-20-7-9-21(10-8-20)15-11-16(23)22(17(24)19-15)12-13-3-5-14(18)6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H,19,24)
Stored Murcko scaffold
c1ccc(cc1)CN2[CH]C=C(N[CH]2)N3CCNCC3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
55.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.025
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 · 24815143