Molecule card · MolClass #52485
848972
848972: 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
- 848972Mitochondrial Fusion · compound_name
- MolClass ID
- 52485
- InChIKey
- FMSOOYVHHXCRID-UHFFFAOYSA-N
- Canonical SMILES
- Cc5ccc4cc(CN(Cc1cccs1)C(=O)c2ccco2)c3nnnn3c4c5(C)
- Standard InChI
- InChI=1S/C22H19N5O2S/c1-14-7-8-16-11-17(21-23-24-25-27(21)20(16)15(14)2)12-26(13-18-5-4-10-30-18)22(28)19-6-3-9-29-19/h3-11H,12-13H2,1-2H3
- Stored Murcko scaffold
- n1nc2c(cc3ccccc3n2n1)CN([CH]c4occc4)Cc5sccc5
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
- 5
- 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
- 104.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.299
- 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 · 848972