Molecule card · MolClass #45625

24781750

24781750: 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: 24781750Mitochondrial Fusion · compound_name
MolClass ID: 45625
InChIKey: HIKQHKVDDXOZHS-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Sc2nncn2(C)
Standard InChI: InChI=1S/C11H12N4O4S2/c1-3-21(18,19)8-4-5-10(9(6-8)15(16)17)20-11-13-12-7-14(11)2/h4-7H,3H2,1-2H3
Stored Murcko scaffold: n1nc(Sc2ccccc2)[nH]c1

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.

24783844#47782
RH 01407#81171
[O-][N+](=O)c1cc(ccc1Sc1nnc(n1C)C(F)(F)F)C(F)(F)F#154762

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.329; 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 · 24781750