Molecule card · MolClass #51051
17412830
17412830: 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
- 17412830Mitochondrial Fusion · compound_name
- MolClass ID
- 51051
- InChIKey
- YDNYDYRDTYKGJX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc1ccc(cn1)Cl)=S)C(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C20H16ClN3OS/c21-16-11-12-17(22-13-16)23-20(26)24-19(25)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H,(H2,22,23,24,25,26)
- Stored Murcko scaffold
- n1ccccc1N[CH]N[CH]C(c2ccccc2)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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.88 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.022
- 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 · 17412830