Molecule card · MolClass #38354

24804895

24804895: 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: 24804895Mitochondrial Fusion · compound_name
MolClass ID: 38354
InChIKey: NJPLTJJVDDVFSW-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C(=O)C(C(=O)c1cccc(c1)[N+](=O)[O-])N2C=C(C=CC2(=O))Cl
Standard InChI: InChI=1S/C18H18ClN3O5/c1-3-20(4-2)18(25)16(21-11-13(19)8-9-15(21)23)17(24)12-6-5-7-14(10-12)22(26)27/h5-11,16H,3-4H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]CN2C=CC=C[CH]2

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.

1913037#12433
1913099#15107
22412104#33579
24781738#42874

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.464; 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 · 24804895