Molecule card · MolClass #49213
24817816
24817816: 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
- 24817816Mitochondrial Fusion · compound_name
- MolClass ID
- 49213
- InChIKey
- VMYMRUORUNDDKN-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccccc1)c2cnc(nc2N3CCCCC3)c4ccccc4
- Standard InChI
- InChI=1S/C21H21N3O2S/c25-27(26,18-12-6-2-7-13-18)19-16-22-20(17-10-4-1-5-11-17)23-21(19)24-14-8-3-9-15-24/h1-2,4-7,10-13,16H,3,8-9,14-15H2
- Stored Murcko scaffold
- n1cc(Sc2ccccc2)c(nc1-c3ccccc3)N4CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.653
- 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 · 24817816