Molecule card · MolClass #46947
4251990
4251990: 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
- 4251990Mitochondrial Fusion · compound_name
- MolClass ID
- 46947
- InChIKey
- IVCJAOMAFJTWNF-UHFFFAOYSA-N
- Canonical SMILES
- CCN3CCCC3(CNC(=O)CSC2=CC(=O)N(CC)c1ccccc12)
- Standard InChI
- InChI=1S/C20H27N3O2S/c1-3-22-11-7-8-15(22)13-21-19(24)14-26-18-12-20(25)23(4-2)17-10-6-5-9-16(17)18/h5-6,9-10,12,15H,3-4,7-8,11,13-14H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1ccc(SC[CH]NCC2NCCC2)c3ccccc13
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
- 77.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.231
- 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 · 4251990