Molecule card · MolClass #43303

14742660

14742660: 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: 14742660Mitochondrial Fusion · compound_name
MolClass ID: 43303
InChIKey: BLQNHVIXGJRTMI-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(C=3CC2(CC(=O)N(c1ccc(cc1)Cl)C2(=O))(ON=3))c(c4)OC
Standard InChI: InChI=1S/C20H17ClN2O5/c1-26-14-7-8-15(17(9-14)27-2)16-10-20(28-22-16)11-18(24)23(19(20)25)13-5-3-12(21)4-6-13/h3-9H,10-11H2,1-2H3
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
865939#44022

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: 400.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.969; 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 · 14742660