Molecule card · MolClass #45201

24818247

24818247: 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: 24818247Mitochondrial Fusion · compound_name
MolClass ID: 45201
InChIKey: NPFREZSMBWJACR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C=2C=C(NC(=O)c1cccc(c1)C(F)(F)F)C(=O)OC=2(C)
Standard InChI: InChI=1S/C16H12F3NO5/c1-8-11(14(22)24-2)7-12(15(23)25-8)20-13(21)9-4-3-5-10(6-9)16(17,18)19/h3-7H,1-2H3,(H,20,21)
Stored Murcko scaffold: O1C=CC=C([CH]1)N[CH]c2ccccc2

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.

1907954#17640
24820385#41078
24818428#42622
24824361#43907
24818427#43994
17410502#45189
24818289#45469
17402911#46649
24819401#46912
17410311#46946
24817667#47057
24818246#47642

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: 81.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.158; 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 · 24818247