Molecule card · MolClass #37255

24785475

24785475: 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: 24785475Mitochondrial Fusion · compound_name
MolClass ID: 37255
InChIKey: HNPKDEDJNOBPTB-UHFFFAOYSA-N
Canonical SMILES: O=C1CCC(C(N1)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C11H11N3O5/c15-10-5-4-9(14(18)19)11(12-10)7-2-1-3-8(6-7)13(16)17/h1-3,6,9,11H,4-5H2,(H,12,15)
Stored Murcko scaffold: c1ccc(cc1)C2N[CH]CCC2

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.

14739706#28832
22416244#36944
14726684#36962
14726791#37002
24811037#37877
24782295#38282
22402301#41895

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.223 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.326; 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 · 24785475