Molecule card · MolClass #39527
24819345
24819345: 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
- 24819345Mitochondrial Fusion · compound_name
- MolClass ID
- 39527
- InChIKey
- ODKJBJQHYBADBK-MLGOLLRUSA-N
- Canonical SMILES
- CNC(N(C)C3C(CO)COc2ccc1ccccc1c23)=S
- Standard InChI
- InChI=1S/C17H20N2O2S/c1-18-17(22)19(2)16-12(9-20)10-21-14-8-7-11-5-3-4-6-13(11)15(14)16/h3-8,12,16,20H,9-10H2,1-2H3,(H,18,22)/t12-,16-/m1/s1
- Stored Murcko scaffold
- O1c2ccc3ccccc3c2CCC1
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.
- 24819347#41579
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.995
- 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 · 24819345