Molecule card · MolClass #45558
7972566
7972566: 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
- 7972566Mitochondrial Fusion · compound_name
- MolClass ID
- 45558
- InChIKey
- QUBGIRZTBAOASX-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1SCC(=O)n3c4ccccc4(c2ccccc23)
- Standard InChI
- InChI=1S/C17H14N4OS/c1-20-11-18-19-17(20)23-10-16(22)21-14-8-4-2-6-12(14)13-7-3-5-9-15(13)21/h2-9,11H,10H2,1H3
- Stored Murcko scaffold
- n1nc(SC[CH]n2c3ccccc3c4ccccc42)[nH]c1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.204
- 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 · 7972566