Molecule card · MolClass #45429

7970808

7970808: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 7970808Mitochondrial Fusion · compound_name
MolClass ID: 45429
InChIKey: XEOHXURLXCMNSH-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(C)cc2(NS(=O)(=O)C1=CN(C)C(=O)N(C)C1(=O))
Standard InChI: InChI=1S/C14H17N3O5S/c1-9-5-6-11(22-4)10(7-9)15-23(20,21)12-8-16(2)14(19)17(3)13(12)18/h5-8,15H,1-4H3
Stored Murcko scaffold: n1cncc(SNc2ccccc2)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.

3034691#17929
7969651#44394
7969503#44437
7970147#44686
7971941#47111

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 104.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.409; 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 · 7970808