Molecule card · MolClass #50950
17414565
17414565: 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
- 17414565Mitochondrial Fusion · compound_name
- MolClass ID
- 50950
- InChIKey
- UMPIDNMDULBGSV-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccccc1Sc3ccccc3(C(=O)Nc2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C20H13BrN2OS/c21-15-9-11-16(12-10-15)23-20(24)17-6-2-4-8-19(17)25-18-7-3-1-5-14(18)13-22/h1-12H,(H,23,24)
- Stored Murcko scaffold
- S(c1ccccc1)c2ccccc2[CH]Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.709
- 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 · 17414565