Molecule card · MolClass #31492

24788085

24788085: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24788085Antifungal Pump Inhibitors · compound_name
24788085Mitochondrial Fusion · compound_name
MolClass ID: 31492
InChIKey: HEMARIRAUVSIOZ-UHFFFAOYSA-N
Canonical SMILES: O=C1NS(=O)c2cc(cc(c12)[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C7H3N3O6S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)17(16)8-7/h1-2H,(H,8,11)
Stored Murcko scaffold: S1N[CH]c2ccccc12

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.

148193-37-7#4191
81-07-2#5122
4337-51-3#8239
24785301#49744

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.182 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.572; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24788085
Mitochondrial Fusion
Dataset #19 · 24788085