Molecule card · MolClass #42940
24782140
24782140: 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
- 24782140Mitochondrial Fusion · compound_name
- MolClass ID
- 42940
- InChIKey
- YMYSSKBFHDSIOM-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc1ccccc1n2c4(nnc2SCC(=O)NCC3CCCO3)
- Standard InChI
- InChI=1S/C18H20N4O2S/c1-12-9-13-5-2-3-7-15(13)22-17(12)20-21-18(22)25-11-16(23)19-10-14-6-4-8-24-14/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]NCC4OCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.368
- 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 · 24782140