Molecule card · MolClass #49004
24828542
24828542: 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
- 24828542Mitochondrial Fusion · compound_name
- MolClass ID
- 49004
- InChIKey
- NCIXJFUPUFDFQL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(NC2CCCc1ccccc12)=S)c3ccco3
- Standard InChI
- InChI=1S/C16H16N2O2S/c19-15(14-9-4-10-20-14)18-16(21)17-13-8-3-6-11-5-1-2-7-12(11)13/h1-2,4-5,7,9-10,13H,3,6,8H2,(H2,17,18,19,21)
- Stored Murcko scaffold
- o1cccc1[CH]N[CH]NC2c3ccccc3CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.165
- 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 · 24828542