Molecule card · MolClass #50864

17415251

17415251: 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: 17415251Mitochondrial Fusion · compound_name
MolClass ID: 50864
InChIKey: UURMYOCEFKNIOC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(CNS(=O)(=O)c2ccc(cc2)Cl)c3ccccc3
Standard InChI: InChI=1S/C21H21ClN2O2S/c1-16-7-11-19(12-8-16)24-21(17-5-3-2-4-6-17)15-23-27(25,26)20-13-9-18(22)10-14-20/h2-14,21,23-24H,15H2,1H3
Stored Murcko scaffold: S(NCC(Nc1ccccc1)c2ccccc2)c3ccccc3

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.

D030-0006#24846
17510645#50521
17510760#50523

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.923 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.201; 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 · 17415251