Molecule card · MolClass #50228

22403466

22403466: 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: 22403466Mitochondrial Fusion · compound_name
MolClass ID: 50228
InChIKey: VFDYUGURZMDABK-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)Nc4nnc(SCC(=O)c2nnc(o2)c3ccccc3)s4
Standard InChI: InChI=1S/C21H19N5O2S2/c1-13(2)14-8-10-16(11-9-14)22-20-25-26-21(30-20)29-12-17(27)19-24-23-18(28-19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,25)
Stored Murcko scaffold: n1nc(sc1SC[CH]c2nnc(o2)-c3ccccc3)Nc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.644; 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 · 22403466