Molecule card · MolClass #52508
845390
845390: 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
- 845390Mitochondrial Fusion · compound_name
- MolClass ID
- 52508
- InChIKey
- CVOQWNSBXBOAPA-UHFFFAOYSA-N
- Canonical SMILES
- CCC(OC(=O)c2cc1c(ccs1)n2(C))C(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C17H18N2O4S/c1-3-14(16(20)18-10-11-5-4-7-22-11)23-17(21)13-9-15-12(19(13)2)6-8-24-15/h4-9,14H,3,10H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- o1cccc1CN[CH]CO[CH]c2cc3sccc3[nH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.278
- 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 · 845390