Molecule card · MolClass #50493
17512344
17512344: 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
- 17512344Mitochondrial Fusion · compound_name
- MolClass ID
- 50493
- InChIKey
- OTILIJDPGGEYDH-BMRADRMJSA-N
- Canonical SMILES
- CCOC(O)=C3C(C)=NC(NC3(c1ccc(o1)c2ccc(cc2)Cl))=S
- Standard InChI
- InChI=1S/C18H17ClN2O3S/c1-3-23-17(22)15-10(2)20-18(25)21-16(15)14-9-8-13(24-14)11-4-6-12(19)7-5-11/h4-9,16,22H,3H2,1-2H3,(H,21,25)/b17-15+
- Stored Murcko scaffold
- N1=C[CH]C(N[CH]1)c2oc(cc2)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.859 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.681
- 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 · 17512344