Molecule card · MolClass #45193
4262704
4262704: 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
- 4262704Mitochondrial Fusion · compound_name
- MolClass ID
- 45193
- InChIKey
- RPDAWOCUPTWTLH-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(O)nc(n1)SC(CC)C(=O)Nc2ccccc2(C#N)
- Standard InChI
- InChI=1S/C18H20N4O2S/c1-3-7-13-10-16(23)22-18(20-13)25-15(4-2)17(24)21-14-9-6-5-8-12(14)11-19/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,21,24)(H,20,22,23)
- Stored Murcko scaffold
- n1cccnc1SC[CH]Nc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.866
- 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 · 4262704