Molecule card · MolClass #52507
845443
845443: 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
- 845443Mitochondrial Fusion · compound_name
- MolClass ID
- 52507
- InChIKey
- QQPSMMIKUOFMFX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(C)sc4nc(CN(Cc1cccs1)C(=O)NC2CCCCC2)nc(O)c34
- Standard InChI
- InChI=1S/C21H26N4O2S2/c1-13-14(2)29-20-18(13)19(26)23-17(24-20)12-25(11-16-9-6-10-28-16)21(27)22-15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,22,27)(H,23,24,26)
- Stored Murcko scaffold
- n1cc2ccsc2nc1CN([CH]NC3CCCCC3)Cc4sccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.59 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.816
- 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 · 845443