Structure of molecule 41511

Molecule card · MolClass #41511

24707875

24707875: 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
24707875Mitochondrial Fusion · compound_name
MolClass ID
41511
InChIKey
ZTBXFINNAAKKOI-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N2CC=CC2(C)(C(=O)NCc1cc(F)cc(c1)C(F)(F)F)
Standard InChI
InChI=1S/C16H16F4N2O2/c1-10(23)22-5-3-4-15(22,2)14(24)21-9-11-6-12(16(18,19)20)8-13(17)7-11/h3-4,6-8H,5,9H2,1-2H3,(H,21,24)
Stored Murcko scaffold
[N]1CC=CC1[CH]NCc2ccccc2

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
4
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
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.305 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.589
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 · 24707875