Molecule card · MolClass #43712

4251602

4251602: 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: 4251602Mitochondrial Fusion · compound_name
MolClass ID: 43712
InChIKey: BZHYQOIRXHNXLC-UHFFFAOYSA-N
Canonical SMILES: OCC1=CC(=O)C(O)=C(O1)C(Nc2ccccn2)c3ccc(cc3)C(F)(F)F
Standard InChI: InChI=1S/C19H15F3N2O4/c20-19(21,22)12-6-4-11(5-7-12)16(24-15-3-1-2-8-23-15)18-17(27)14(26)9-13(10-25)28-18/h1-9,16,25,27H,10H2,(H,23,24)
Stored Murcko scaffold: n1ccccc1NC(C=2OC=C[CH]C2)c3ccccc3

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.

24779616#31144
7969820#40652
24786404#40662
22412172#41633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.212; 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 · 4251602