Molecule card · MolClass #43497

860806

860806: 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: 860806Mitochondrial Fusion · compound_name
MolClass ID: 43497
InChIKey: YKFWAKMOOYQKRM-UHFFFAOYSA-N
Canonical SMILES: O=C4C5ON(c1ccccc1)C(c2cccnc2)C5(C(=O)N4(c3ccccc3))
Standard InChI: InChI=1S/C22H17N3O3/c26-21-18-19(15-8-7-13-23-14-15)25(17-11-5-2-6-12-17)28-20(18)22(27)24(21)16-9-3-1-4-10-16/h1-14,18-20H
Stored Murcko scaffold: n1cccc(c1)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.

861500#32874
861743#39116

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: 371.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.259; 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 · 860806