Molecule card · MolClass #38353

14742449

14742449: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14742449Mitochondrial Fusion · compound_name
MolClass ID: 38353
InChIKey: ZPXPMXLZTDRJBW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C4OC23(CCCCC2C(C#N)(C#N)C4(C#N)(C(=N)O3))
Standard InChI: InChI=1S/C20H18N4O3/c1-25-14-7-5-13(6-8-14)16-19(12-23)17(24)27-20(26-16)9-3-2-4-15(20)18(19,10-21)11-22/h5-8,15-16,24H,2-4,9H2,1H3
Stored Murcko scaffold: O1[CH]C2CC3CCCCC13OC2c4ccccc4

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.

14741155#39242
14741154#40373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.199; 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 · 14742449