Molecule card · MolClass #48953

24831970

24831970: 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: 24831970Mitochondrial Fusion · compound_name
MolClass ID: 48953
InChIKey: WMMQHZWHNNRYPA-UHFFFAOYSA-N
Canonical SMILES: CN(CC(=O)Nc1ccc(cc1[N+](=O)[O-])Cl)CC(=O)Nc2ccccc2SC
Standard InChI: InChI=1S/C18H19ClN4O4S/c1-22(11-18(25)21-14-5-3-4-6-16(14)28-2)10-17(24)20-13-8-7-12(19)9-15(13)23(26)27/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CNC[CH]Nc2ccccc2

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.

22409490#50037
17515900#50344
14744622#51406

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.888 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.653; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24831970