Molecule card · MolClass #47233
22404175
22404175: 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
- 22404175Mitochondrial Fusion · compound_name
- MolClass ID
- 47233
- InChIKey
- IOQGCFQJRDDVBG-LUJNFERBSA-N
- Canonical SMILES
- CCC(=NN=C2N(Cc1ccco1)C(=O)C(C)S2)c3ccccc3
- Standard InChI
- InChI=1S/C18H19N3O2S/c1-3-16(14-8-5-4-6-9-14)19-20-18-21(17(22)13(2)24-18)12-15-10-7-11-23-15/h4-11,13H,3,12H2,1-2H3/b19-16+,20-18+
- Stored Murcko scaffold
- N(N=C1SC[CH]N1Cc2occc2)=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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.587
- 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 · 22404175