Molecule card · MolClass #35590

22406789

22406789: 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: 22406789Mitochondrial Fusion · compound_name
MolClass ID: 35590
InChIKey: ORVXXXBXSDPROG-UHFFFAOYSA-N
Canonical SMILES: COC2=CCC1(CN(C)CC2(C1)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C10H15N3O5/c1-11-6-9(12(14)15)4-3-8(18-2)10(5-9,7-11)13(16)17/h3H,4-7H2,1-2H3
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
22412666#35601
22404468#35622
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.244 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.356; 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 · 22406789