Molecule card · MolClass #43025

862393

862393: 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: 862393Mitochondrial Fusion · compound_name
MolClass ID: 43025
InChIKey: HFNKGRNPSHGJEK-ZBFHGGJFSA-N
Canonical SMILES: COC(=O)c1ccccc1N3C(=O)C4ON=C(c2ccc(F)cc2)C4(C3(=O))
Standard InChI: InChI=1S/C19H13FN2O5/c1-26-19(25)12-4-2-3-5-13(12)22-17(23)14-15(21-27-16(14)18(22)24)10-6-8-11(20)9-7-10/h2-9,14,16H,1H3/t14-,16+/m1/s1
Stored Murcko scaffold: N=1OC2[CH]N([CH]C2C1c3ccccc3)c4ccccc4

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.

864815#40969
858997#43072
865193#46627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.549; 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 · 862393