Molecule card · MolClass #36012

858901

858901: 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: 858901Mitochondrial Fusion · compound_name
MolClass ID: 36012
InChIKey: NDKWWCKVMIDDJE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CON3C(=O)C(c1ccc(OC)c(c1)OC)=[N+]([O-])c2ccccc23
Standard InChI: InChI=1S/C20H20N2O7/c1-4-28-18(23)12-29-22-15-8-6-5-7-14(15)21(25)19(20(22)24)13-9-10-16(26-2)17(11-13)27-3/h5-11H,4,12H2,1-3H3
Stored Murcko scaffold: n1cc([nH+]c2ccccc12)-c3ccccc3

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.

49648018#25886
49648020#26700
24782860#35659
14743304#35684
859281#35692
858766#35752
858903#35757
4263022#35767
14729728#35833

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.725; 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 · 858901