Molecule card · MolClass #46644
4265567
4265567: 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
- 4265567Mitochondrial Fusion · compound_name
- MolClass ID
- 46644
- InChIKey
- YUTWQOUWDPILBV-LICLKQGHSA-N
- Canonical SMILES
- Cc4cc(C)c5nc3n(C(=O)C(=Cc1ccc2c(c1)N(C)C(=O)N2(C))S3)c5(c4)
- Standard InChI
- InChI=1S/C21H18N4O2S/c1-11-7-12(2)18-16(8-11)25-19(26)17(28-20(25)22-18)10-13-5-6-14-15(9-13)24(4)21(27)23(14)3/h5-10H,1-4H3/b17-10+
- Stored Murcko scaffold
- [N]1[CH][N]c2cc(ccc12)C=C3Sc4nc5ccccc5n4[CH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.2
- 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 · 4265567