Molecule card · MolClass #41886

14732322

14732322: 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: 14732322Mitochondrial Fusion · compound_name
MolClass ID: 41886
InChIKey: OQQJZGLUIDSANQ-FOKLQQMPSA-N
Canonical SMILES: Cc5ccc(c4ccc(C=NN2C(=O)C3C1CCC(C=C1)C3(C2(=O)))o4)c(c5)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H19N3O5/c1-12-2-8-16(17(10-12)25(28)29)18-9-7-15(30-18)11-23-24-21(26)19-13-3-4-14(6-5-13)20(19)22(24)27/h2-4,7-11,13-14,19-20H,5-6H2,1H3/b23-11+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)N3[CH]C4C5C=CC(CC5)C4[CH]3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 106.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.009; 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 · 14732322