Molecule card · MolClass #44081

22402357

22402357: 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: 22402357Mitochondrial Fusion · compound_name
MolClass ID: 44081
InChIKey: QSZDMLWIDLRYGL-UHFFFAOYSA-N
Canonical SMILES: O=C2N=C(Nc1ccccc1)c3ccc(cc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H9N3O3/c18-14-12-8-10(17(19)20)6-7-11(12)13(16-14)15-9-4-2-1-3-5-9/h1-8H,(H,15,16,18)
Stored Murcko scaffold: N=1[CH]c2ccccc2C1Nc3ccccc3

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.

14735136#32245
22415477#43537
22416067#44113
24810862#45698
17514686#45835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 84.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.157; 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 · 22402357