Molecule card · MolClass #50165
22404278
22404278: 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
- 22404278Mitochondrial Fusion · compound_name
- MolClass ID
- 50165
- InChIKey
- KTSWWPUFVKTTDE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(C)cc1N5C(N)=C(c3nc2ccccc2s3)C(c4ccccc4)C5(=O)
- Standard InChI
- InChI=1S/C25H21N3O2S/c1-15-12-13-19(30-2)18(14-15)28-23(26)22(21(25(28)29)16-8-4-3-5-9-16)24-27-17-10-6-7-11-20(17)31-24/h3-14,21H,26H2,1-2H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CN([CH]C3c4ccccc4)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.
- 22406012#50132
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.52 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.266
- 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 · 22404278