Molecule card · MolClass #39829

17517073

17517073: 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: 17517073Mitochondrial Fusion · compound_name
MolClass ID: 39829
InChIKey: NLOVYPAVDGMBLK-UHFFFAOYSA-N
Canonical SMILES: CCc1cc[n+](cc1)C(C(=O)c2ccc(C)c(c2)[N+](=O)[O-])=C(Nc3cccc(C)c3)[S-]
Standard InChI: InChI=1S/C24H23N3O3S/c1-4-18-10-12-26(13-11-18)22(24(31)25-20-7-5-6-16(2)14-20)23(28)19-9-8-17(3)21(15-19)27(29)30/h5-15H,4H2,1-3H3,(H-,25,28,31)
Stored Murcko scaffold: c1ccc(cc1)[CH]C(=CNc2ccccc2)[n+]3ccccc3

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.

24825743#40004
24831772#41809
14744583#41965
14745454#41991
24825773#43416
24828075#43530
24827936#43531
24826810#43730

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.159; 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 · 17517073