Molecule card · MolClass #36896
17505326
17505326: 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
- 17505326Mitochondrial Fusion · compound_name
- MolClass ID
- 36896
- InChIKey
- OXBBAIOVUJJDDT-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=3C(=O)NC1(CCCCC1)N(c2ccccc2)C=3S
- Standard InChI
- InChI=1S/C16H17N3OS/c17-11-13-14(20)18-16(9-5-2-6-10-16)19(15(13)21)12-7-3-1-4-8-12/h1,3-4,7-8,21H,2,5-6,9-10H2,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]NC23CCCCC3
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.744
- 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 · 17505326