Molecule card · MolClass #43915

24823716

24823716: 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: 24823716Mitochondrial Fusion · compound_name
MolClass ID: 43915
InChIKey: RLFAZIPVPDEFPH-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc(cc1)CN3C=NS(=O)(=O)c2ccccc23
Standard InChI: InChI=1S/C14H11N3O4S/c18-17(19)12-7-5-11(6-8-12)9-16-10-15-22(20,21)14-4-2-1-3-13(14)16/h1-8,10H,9H2
Stored Murcko scaffold: N=1Sc2ccccc2N(C1)Cc3ccccc3

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.

49669369#29113
4246035#41108

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.986; 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 · 24823716