Molecule card · MolClass #43021
4245459
4245459: 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
- 4245459Mitochondrial Fusion · compound_name
- MolClass ID
- 43021
- InChIKey
- VTIHSDHSARTLBX-UHFFFAOYSA-N
- Canonical SMILES
- CCN3CCCC3(CNC(=O)c2ccc(CS(=O)(=O)c1ccccc1(C))o2)
- Standard InChI
- InChI=1S/C20H26N2O4S/c1-3-22-12-6-8-16(22)13-21-20(23)18-11-10-17(26-18)14-27(24,25)19-9-5-4-7-15(19)2/h4-5,7,9-11,16H,3,6,8,12-14H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- o1c(ccc1CSc2ccccc2)[CH]NCC3NCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.148
- 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 · 4245459