Molecule card · MolClass #47061
3712614
3712614: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3712614Mitochondrial Fusion · compound_name
- MolClass ID
- 47061
- InChIKey
- MIKQEOFKBDUYQN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc4nc1ccccc1n4(Cc2nnc(o2)c3cccs3)
- Standard InChI
- InChI=1S/C17H14N4OS2/c1-2-9-24-17-18-12-6-3-4-7-13(12)21(17)11-15-19-20-16(22-15)14-8-5-10-23-14/h2-8,10H,1,9,11H2
- Stored Murcko scaffold
- n1nc(oc1-c2sccc2)Cn3cnc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.375
- 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 · 3712614