Molecule card · MolClass #49330
24814016
24814016: 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
- 24814016Mitochondrial Fusion · compound_name
- MolClass ID
- 49330
- InChIKey
- ZJVQSQFLQXAIJM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(N(Cc1ccccc1)Cc2cccs2)=S)NCc3ccc(F)cc3
- Standard InChI
- InChI=1S/C22H22FN3OS2/c23-19-10-8-17(9-11-19)13-24-21(27)14-25-22(28)26(16-20-7-4-12-29-20)15-18-5-2-1-3-6-18/h1-12H,13-16H2,(H,24,27)(H,25,28)
- Stored Murcko scaffold
- s1cccc1CN([CH]NC[CH]NCc2ccccc2)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.213
- 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 · 24814016