Molecule card · MolClass #52460

851828

851828: 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: 851828Mitochondrial Fusion · compound_name
MolClass ID: 52460
InChIKey: OKYLPGGTLCEBKE-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N3CCSC3(c2ccc(cc2)Cl)
Standard InChI: InChI=1S/C17H17ClN2O3S2/c1-12(21)19-15-6-8-16(9-7-15)25(22,23)20-10-11-24-17(20)13-2-4-14(18)5-3-13/h2-9,17H,10-11H2,1H3,(H,19,21)
Stored Murcko scaffold: S(c1ccccc1)N2CCSC2c3ccccc3

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.

3236242#10534
648993#11072
646735#11254
850519#33803
[O-][N+](=O)c1cccc(c1)C1SCCN1S(=O)(=O)c1ccccc1#152435

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.202; 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 · 851828