Molecule card · MolClass #43275
17504032
17504032: 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
- 17504032Mitochondrial Fusion · compound_name
- MolClass ID
- 43275
- InChIKey
- RGJRHDUTZZCQDU-ZSOIEALJSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3nn(CCC(=O)O)cc3(C=C2C(=O)N=C(N)S2)
- Standard InChI
- InChI=1S/C18H18N4O5S/c1-26-12-4-3-10(7-13(12)27-2)16-11(8-14-17(25)20-18(19)28-14)9-22(21-16)6-5-15(23)24/h3-4,7-9H,5-6H2,1-2H3,(H,23,24)(H2,19,20,25)/b14-8-
- Stored Murcko scaffold
- N1=CSC([CH]1)=Cc2c[nH]nc2-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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.168
- 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 · 17504032