Molecule card · MolClass #45567

24836140

24836140: 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: 24836140Mitochondrial Fusion · compound_name
MolClass ID: 45567
InChIKey: KVXIMPKBNBVMNR-PFONDFGASA-N
Canonical SMILES: C=CCN2C(=O)C(CC(=O)O)SC2(=Nc1cccc(c1)[N+](=O)[O-])
Standard InChI: InChI=1S/C14H13N3O5S/c1-2-6-16-13(20)11(8-12(18)19)23-14(16)15-9-4-3-5-10(7-9)17(21)22/h2-5,7,11H,1,6,8H2,(H,18,19)/b15-14-
Stored Murcko scaffold: [N]1[CH]CSC1=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.

47196023#32533
845512#41280

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.01; 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 · 24836140