Molecule card · MolClass #44394

7969651

7969651: 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: 7969651Mitochondrial Fusion · compound_name
MolClass ID: 44394
InChIKey: QKODRBLAOGLRKZ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NS(=O)(=O)C2=CN(C)C(=O)N(C)C2(=O)
Standard InChI: InChI=1S/C13H15N3O5S/c1-15-8-11(12(17)16(2)13(15)18)22(19,20)14-9-5-4-6-10(7-9)21-3/h4-8,14H,1-3H3
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
7969503#44437
7970147#44686
7970808#45429
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: 325.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.028; 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 · 7969651