Molecule card · MolClass #44367

14736444

14736444: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14736444Mitochondrial Fusion · compound_name
MolClass ID: 44367
InChIKey: PVPNXWVABJLOLO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2OC(=CC(=O)c2(c1))C(F)(F)C(F)(F)F
Standard InChI: InChI=1S/C12H7F5O3/c1-19-6-2-3-9-7(4-6)8(18)5-10(20-9)11(13,14)12(15,16)17/h2-5H,1H3
Stored Murcko scaffold: O1C=C[CH]c2ccccc12

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.175 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.41; 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 · 14736444