Molecule card · MolClass #46428

858005

858005: 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: 858005Mitochondrial Fusion · compound_name
MolClass ID: 46428
InChIKey: JTHCYBASZXMCHA-UHFFFAOYSA-N
Canonical SMILES: COc5ccc2c(C(=O)N3c4ccccc4(C(=O)N(c1ccc(F)cc1)C23))c5(OC)
Standard InChI: InChI=1S/C23H17FN2O4/c1-29-18-12-11-16-19(20(18)30-2)23(28)26-17-6-4-3-5-15(17)22(27)25(21(16)26)14-9-7-13(24)8-10-14/h3-12,21H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]c3ccccc3N4[CH]c5ccccc5C24

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.

14730437#40632
857886#46442

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.689; 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 · 858005