Molecule card · MolClass #43475

14741804

14741804: 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: 14741804Mitochondrial Fusion · compound_name
MolClass ID: 43475
InChIKey: CJSCCTSFRCHEDN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)CCC3(C#N)(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C19H18N2O3/c1-23-16-7-3-14(4-8-16)19(13-20)12-11-18(22)21(19)15-5-9-17(24-2)10-6-15/h3-10H,11-12H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CCC2c3ccccc3

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.

26671017#30880
14741807#33852
24788589#42669
14741808#42744

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: 62.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.385; 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 · 14741804