Molecule card · MolClass #37333
24783153
24783153: 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
- 24783153Mitochondrial Fusion · compound_name
- MolClass ID
- 37333
- InChIKey
- BOXZASCELYHHLN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)C3=NC2(CCC(C)CC2)NC3=S)OC
- Standard InChI
- InChI=1S/C17H22N2O2S/c1-11-4-6-17(7-5-11)18-15(16(22)19-17)12-8-13(20-2)10-14(9-12)21-3/h8-11H,4-7H2,1-3H3,(H,19,22)
- Stored Murcko scaffold
- N1=C([CH]NC12CCCCC2)c3ccccc3
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.
- 14735675#36764
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.608
- 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 · 24783153