Molecule card · MolClass #44604

24824472

24824472: 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: 24824472Mitochondrial Fusion · compound_name
MolClass ID: 44604
InChIKey: SZINLKMKCZGPEH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NNC(=O)C2CC(=NO2)c3cccnc3
Standard InChI: InChI=1S/C16H16N4O5S/c1-24-12-4-6-13(7-5-12)26(22,23)20-18-16(21)15-9-14(19-25-15)11-3-2-8-17-10-11/h2-8,10,15,20H,9H2,1H3,(H,18,21)
Stored Murcko scaffold: n1cccc(c1)C2=NOC([CH]NNSc3ccccc3)C2

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.

24821458#41500
24820628#42860

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.718; 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 · 24824472