Molecule card · MolClass #40618
24788945
24788945: 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
- 24788945Mitochondrial Fusion · compound_name
- MolClass ID
- 40618
- InChIKey
- GOWSSJSSTNNLPD-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)n2c(O)c5cnnc5(nc2SCC3=CC(=O)N4C=C(C=CC4(=N3))Br)
- Standard InChI
- InChI=1S/C22H17BrN6O2S/c1-2-13-3-6-16(7-4-13)29-21(31)17-10-24-27-20(17)26-22(29)32-12-15-9-19(30)28-11-14(23)5-8-18(28)25-15/h3-11,31H,2,12H2,1H3
- Stored Murcko scaffold
- n1nc-2nc(SCC=3N=C4C=CC=CN4[CH]C3)n(cc2c1)-c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 509.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.746
- 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 · 24788945