Molecule card · MolClass #40854
17433495
17433495: 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
- 17433495Mitochondrial Fusion · compound_name
- MolClass ID
- 40854
- InChIKey
- XRBPURWCUNERFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NC(c3ccc2ccc(C)nc2c3(O))c4ccc(C)s4
- Standard InChI
- InChI=1S/C22H21N3OS/c1-13-5-4-6-19(23-13)25-21(18-12-8-15(3)27-18)17-11-10-16-9-7-14(2)24-20(16)22(17)26/h4-12,21,26H,1-3H3,(H,23,25)
- Stored Murcko scaffold
- n1ccccc1NC(c2sccc2)c3ccc4cccnc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.669
- 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 · 17433495