Molecule card · MolClass #39410
4257477
4257477: 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
- 4257477Mitochondrial Fusion · compound_name
- MolClass ID
- 39410
- InChIKey
- RQZWTDUCANDWTI-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)c3ccc4nc(NC2(N=C1N(CCS1)C2(=O))C(F)(F)F)sc4(c3)
- Standard InChI
- InChI=1S/C14H11F3N4O3S3/c1-27(23,24)7-2-3-8-9(6-7)26-11(18-8)19-13(14(15,16)17)10(22)21-4-5-25-12(21)20-13/h2-3,6H,4-5H2,1H3,(H,18,19)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NC3N=C4SCCN4[CH]3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.468
- 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 · 4257477