Molecule card · MolClass #49110
24825594
24825594: 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
- 24825594Mitochondrial Fusion · compound_name
- MolClass ID
- 49110
- InChIKey
- AJQCKNBBHOVJGO-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CC2CCN(CC2)c4ncnc3c4(ccs3)
- Standard InChI
- InChI=1S/C18H19N3S/c1-2-4-14(5-3-1)12-15-6-9-21(10-7-15)17-16-8-11-22-18(16)20-13-19-17/h1-5,8,11,13,15H,6-7,9-10,12H2
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3CCC(Cc4ccccc4)CC3
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.
- 24821420#49159
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.467
- 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 · 24825594