Molecule card · MolClass #50365
17514675
17514675: 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
- 17514675Mitochondrial Fusion · compound_name
- MolClass ID
- 50365
- InChIKey
- RBWUSPJCTRYZMD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccc(cc1)NC(N3CCSC3(c2ccc(cc2)Cl))=S
- Standard InChI
- InChI=1S/C19H19ClN2O2S2/c1-2-24-18(23)14-5-9-16(10-6-14)21-19(25)22-11-12-26-17(22)13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,25)
- Stored Murcko scaffold
- S1CCN([CH]Nc2ccccc2)C1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.952 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.571
- 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 · 17514675