Molecule card · MolClass #41856
4261306
4261306: 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
- 4261306Mitochondrial Fusion · compound_name
- MolClass ID
- 41856
- InChIKey
- IYSGUMXLGINQIO-UHFFFAOYSA-N
- Canonical SMILES
- CCC5(C)(Cc1ccccc1C4=C5(C(=O)N(Cc2ccccc2)c3nnnn34))
- Standard InChI
- InChI=1S/C22H21N5O/c1-3-22(2)13-16-11-7-8-12-17(16)19-18(22)20(28)26(21-23-24-25-27(19)21)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
- Stored Murcko scaffold
- n1nc2n(n1)C=3c4ccccc4CCC3[CH]N2Cc5ccccc5
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.
- 14727760#38347
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.657
- 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 · 4261306