Molecule card · MolClass #44022

865939

865939: 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: 865939Mitochondrial Fusion · compound_name
MolClass ID: 44022
InChIKey: XLLVYJROADBALM-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(C=3CC2(CC(=O)N(c1ccc(C)cc1)C2(=O))(ON=3))c(c4)OC
Standard InChI: InChI=1S/C21H20N2O5/c1-13-4-6-14(7-5-13)23-19(24)12-21(20(23)25)11-17(22-28-21)16-9-8-15(26-2)10-18(16)27-3/h4-10H,11-12H2,1-3H3
Stored Murcko scaffold: N=1OC2([CH]N([CH]C2)c3ccccc3)CC1c4ccccc4

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.

14742763#43299
14742660#43303

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: 77.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.784; 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 · 865939