Molecule card · MolClass #36988
17505927
17505927: 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
- 17505927Mitochondrial Fusion · compound_name
- MolClass ID
- 36988
- InChIKey
- DUACMAFSSZFOTM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN1CN(CNC1=S)Cc2ccco2
- Standard InChI
- InChI=1S/C12H19N3OS/c1-2-3-6-15-10-14(9-13-12(15)17)8-11-5-4-7-16-11/h4-5,7H,2-3,6,8-10H2,1H3,(H,13,17)
- Stored Murcko scaffold
- [N]1[CH]NCN(C1)Cc2occc2
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
- 3
- 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
- 63.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.482
- 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 · 17505927