Molecule card · MolClass #45177
17409781
17409781: 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
- 17409781Mitochondrial Fusion · compound_name
- MolClass ID
- 45177
- InChIKey
- PYIMNNGIUZQXEW-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=NN(C(=O)C=C1Sc2ccccn2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H12ClN3O3S/c1-24-17(23)16-13(25-14-4-2-3-9-19-14)10-15(22)21(20-16)12-7-5-11(18)6-8-12/h2-10H,1H3
- Stored Murcko scaffold
- n1ccccc1SC=2C=NN([CH]C2)c3ccccc3
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
- 6
- 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
- 97.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.227
- 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 · 17409781