Molecule card · MolClass #41208

17504933

17504933: 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: 17504933Mitochondrial Fusion · compound_name
MolClass ID: 41208
InChIKey: UUMVABGBGYHZKQ-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)C(C(=O)c1cccc(c1)[N+](=O)[O-])N2C=C(C=CC2(=O))Cl)c3ccccc3
Standard InChI: InChI=1S/C22H18ClN3O5/c1-14(15-6-3-2-4-7-15)24-22(29)20(25-13-17(23)10-11-19(25)27)21(28)16-8-5-9-18(12-16)26(30)31/h2-14,20H,1H3,(H,24,29)
Stored Murcko scaffold: c1ccc(cc1)[CH]C([CH]NCc2ccccc2)N3C=CC=C[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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.712; 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 · 17504933