Molecule card · MolClass #50781
17433815
17433815: 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
- 17433815Mitochondrial Fusion · compound_name
- MolClass ID
- 50781
- InChIKey
- QMSDIUZGMAXDBK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)c3csc4ccccc34
- Standard InChI
- InChI=1S/C21H22N2OS/c1-15-7-8-16(2)19(13-15)22-9-11-23(12-10-22)21(24)18-14-25-20-6-4-3-5-17(18)20/h3-8,13-14H,9-12H2,1-2H3
- Stored Murcko scaffold
- s1cc([CH]N2CCN(c3ccccc3)CC2)c4ccccc14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.856
- 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 · 17433815