Molecule card · MolClass #45646
857080
857080: 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
- 857080Mitochondrial Fusion · compound_name
- MolClass ID
- 45646
- InChIKey
- IPKOCZSDVPANMQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3c(C#N)c(O)nc(c1ccccc1)c3(CS2))
- Standard InChI
- InChI=1S/C17H16N2OS/c1-17(2)8-12-13(9-18)16(20)19-15(14(12)10-21-17)11-6-4-3-5-7-11/h3-7H,8,10H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1ccc2c(c1-c3ccccc3)CSCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.051
- 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 · 857080