Molecule card · MolClass #46249

22409588

22409588: 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: 22409588Mitochondrial Fusion · compound_name
MolClass ID: 46249
InChIKey: QMQHUSDEKLNRCH-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NC(=O)NC(=O)CN1C=CSC1(=N)
Standard InChI: InChI=1S/C10H16N4O2S/c1-10(2,3)13-9(16)12-7(15)6-14-4-5-17-8(14)11/h4-5,11H,6H2,1-3H3,(H2,12,13,15,16)
Stored Murcko scaffold: S1C=CN[CH]1

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.

1332-0020#24502
844212#26234
14718772#27167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.11; 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 · 22409588