Molecule card · MolClass #46490

17512454

17512454: 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: 17512454Mitochondrial Fusion · compound_name
MolClass ID: 46490
InChIKey: DLPYQYJYMQVKAU-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)N(C)C(=O)C3(Cc1cc(ccc1N(C)C3(c2ccccc2))[N+](=O)[O-])(C4(=O))
Standard InChI: InChI=1S/C21H20N4O5/c1-22-16-10-9-15(25(29)30)11-14(16)12-21(17(22)13-7-5-4-6-8-13)18(26)23(2)20(28)24(3)19(21)27/h4-11,17H,12H2,1-3H3
Stored Murcko scaffold: [N]1[CH][N][CH]C2([CH]1)Cc3ccccc3NC2c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.425; 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 · 17512454