Molecule card · MolClass #36189
4244917
4244917: 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
- 4244917Mitochondrial Fusion · compound_name
- MolClass ID
- 36189
- InChIKey
- RBQXDCBQVOXYDO-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=1C(CC(=O)N3C=1SCC3(O)(c2ccccc2))c4cccs4
- Standard InChI
- InChI=1S/C18H14N2O2S2/c19-10-14-13(15-7-4-8-23-15)9-16(21)20-17(14)24-11-18(20,22)12-5-2-1-3-6-12/h1-8,13,22H,9,11H2
- Stored Murcko scaffold
- s1cccc1C2C=C3SCC(c4ccccc4)N3[CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.373
- 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 · 4244917