Molecule card · MolClass #51134
17407590
17407590: 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
- 17407590Mitochondrial Fusion · compound_name
- MolClass ID
- 51134
- InChIKey
- JXNJCTVONYQNOB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)NC(NC2CC4CCC(C2)N4(Cc3ccco3))=S
- Standard InChI
- InChI=1S/C21H27N3OS/c1-14-8-15(2)10-16(9-14)22-21(26)23-17-11-18-5-6-19(12-17)24(18)13-20-4-3-7-25-20/h3-4,7-10,17-19H,5-6,11-13H2,1-2H3,(H2,22,23,26)
- Stored Murcko scaffold
- o1cccc1CN2C3CCC2CC(N[CH]Nc4ccccc4)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.948
- 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 · 17407590