Molecule card · MolClass #51217
17401262
17401262: 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
- 17401262Mitochondrial Fusion · compound_name
- MolClass ID
- 51217
- InChIKey
- VLMJJPHKBUTUFJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)NC(N(Cc2ccc(cc2)N(C)C)Cc3ccco3)=S
- Standard InChI
- InChI=1S/C23H27N3O2S/c1-4-27-21-13-9-19(10-14-21)24-23(29)26(17-22-6-5-15-28-22)16-18-7-11-20(12-8-18)25(2)3/h5-15H,4,16-17H2,1-3H3,(H,24,29)
- Stored Murcko scaffold
- o1cccc1CN([CH]Nc2ccccc2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.546 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.918
- 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 · 17401262