Molecule card · MolClass #35622

22404468

22404468: 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: 22404468Mitochondrial Fusion · compound_name
MolClass ID: 35622
InChIKey: JDKWUZZQGAMSQJ-UHFFFAOYSA-N
Canonical SMILES: CCN1CC2(CC=C(OC)C(C1)(C2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C11H17N3O5/c1-3-12-7-10(13(15)16)5-4-9(19-2)11(6-10,8-12)14(17)18/h4H,3,5-8H2,1-2H3
Stored Murcko scaffold: C1=CC2CNCC(C1)C2

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.

1945339#15382
1945187#15555
8010-8356#24566
17509253#26014
22406789#35590
22412666#35601
22412649#35662
24813072#35679

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 98.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.779; 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 · 22404468