Molecule card · MolClass #40708

24787910

24787910: 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: 24787910Mitochondrial Fusion · compound_name
MolClass ID: 40708
InChIKey: WKBGLKXXAOQOFG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2cn(nc2(N))S(=O)(=O)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H14N4O4S/c1-11-5-7-12(8-6-11)15-10-19(18-16(15)17)25(23,24)14-4-2-3-13(9-14)20(21)22/h2-10H,1H3,(H2,17,18)
Stored Murcko scaffold: n1cc(cn1Sc2ccccc2)-c3ccccc3

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.

4254687#30878
22416439#32655
14736295#41379
14738942#41550
14736589#42866
4264721#43271
CSc1n(nc(N)c1c1ccccc1)S(=O)(=O)c1ccccc1#154680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.373 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.339; 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 · 24787910