Molecule card · MolClass #49329
24834984
24834984: 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
- 24834984Mitochondrial Fusion · compound_name
- MolClass ID
- 49329
- InChIKey
- AKFKIPMXHJOUBH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNC(N2CCN(CC2)c3cccc(c3)Cl)=S
- Standard InChI
- InChI=1S/C18H20ClN3S/c19-16-7-4-8-17(13-16)21-9-11-22(12-10-21)18(23)20-14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN([CH]NCc3ccccc3)CC2
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.
- 24796785#49501
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.891 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.071
- 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 · 24834984