Molecule card · MolClass #48636
24831584
24831584: 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
- 24831584Mitochondrial Fusion · compound_name
- MolClass ID
- 48636
- InChIKey
- JVHFGEXEDBASMZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)Nc1ccc2OCCOc2(c1))Sc4nnc3ccccn34
- Standard InChI
- InChI=1S/C17H16N4O3S/c1-11(25-17-20-19-15-4-2-3-7-21(15)17)16(22)18-12-5-6-13-14(10-12)24-9-8-23-13/h2-7,10-11H,8-9H2,1H3,(H,18,22)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]Nc3ccc4OCCOc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.645
- 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 · 24831584