Structure of molecule 40679

Molecule card · MolClass #40679

24826167

24826167: 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
24826167Mitochondrial Fusion · compound_name
MolClass ID
40679
InChIKey
NWFBQPPWHUJOKI-UHFFFAOYSA-N
Canonical SMILES
O=C(CC2C(=O)OCC1CCCCN12)Nc3ccccc3C(F)(F)F
Standard InChI
InChI=1S/C17H19F3N2O3/c18-17(19,20)12-6-1-2-7-13(12)21-15(23)9-14-16(24)25-10-11-5-3-4-8-22(11)14/h1-2,6-7,11,14H,3-5,8-10H2,(H,21,23)
Stored Murcko scaffold
O1[CH]C(N2CCCCC2C1)C[CH]Nc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
58.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.34 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.381
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 · 24826167