Molecule card · MolClass #43160

861494

861494: 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: 861494Mitochondrial Fusion · compound_name
MolClass ID: 43160
InChIKey: VHGXZBAMWQAXLX-UHFFFAOYSA-N
Canonical SMILES: O=C4C5ON(c1ccccc1)C(c2ccncc2)C5(C(=O)N4(c3ccc(cc3)Br))
Standard InChI: InChI=1S/C22H16BrN3O3/c23-15-6-8-16(9-7-15)25-21(27)18-19(14-10-12-24-13-11-14)26(29-20(18)22(25)28)17-4-2-1-3-5-17/h1-13,18-20H
Stored Murcko scaffold: n1ccc(cc1)C2N(OC3[CH]N([CH]C32)c4ccccc4)c5ccccc5

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.

861800#41010
861445#41942
861413#41957
861569#43102

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: 62.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.057; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 861494