Molecule card · MolClass #40925

22405712

22405712: 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: 22405712Mitochondrial Fusion · compound_name
MolClass ID: 40925
InChIKey: GARBQYLIWWHRQC-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)Nc4nnc(SCC2=CC(=O)N3C=C(C)C=CC3(=N2))s4
Standard InChI: InChI=1S/C19H17N5OS2/c1-12-4-3-5-14(8-12)21-18-22-23-19(27-18)26-11-15-9-17(25)24-10-13(2)6-7-16(24)20-15/h3-10H,11H2,1-2H3,(H,21,22)
Stored Murcko scaffold: n1nc(sc1SCC=2N=C3C=CC=CN3[CH]C2)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.

22411179#39407
22405827#40929
22405836#40946

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.21; 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 · 22405712