Molecule card · MolClass #47815
4250718
4250718: 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
- 4250718Mitochondrial Fusion · compound_name
- MolClass ID
- 47815
- InChIKey
- DSUHPZCPQXHOSI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccs1)C2=CN=C3C=CC=CN3(C2(=O))
- Standard InChI
- InChI=1S/C14H11N3O2S/c18-13(16-8-10-4-3-7-20-10)11-9-15-12-5-1-2-6-17(12)14(11)19/h1-7,9H,8H2,(H,16,18)
- Stored Murcko scaffold
- N=1C=C([CH]NCc2sccc2)[CH]N3C=CC=CC13
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
- 5
- 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
- 90.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.109
- 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 · 4250718