Molecule card · MolClass #51794

14728068

14728068: 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: 14728068Mitochondrial Fusion · compound_name
MolClass ID: 51794
InChIKey: YHHCKDRRVYAGKY-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N2CCN(CC2)C(=O)c3oc4cc(C)cc(C)c4(c3(C))
Standard InChI: InChI=1S/C23H26N2O3/c1-15-13-16(2)21-17(3)22(28-20(21)14-15)23(26)25-11-9-24(10-12-25)18-7-5-6-8-19(18)27-4/h5-8,13-14H,9-12H2,1-4H3
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN(c4ccccc4)CC3

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.

1919800#13380
22411896#49943
3717634#52231

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 45.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.526; 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 · 14728068