Molecule card · MolClass #49421
24804826
24804826: 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
- 24804826Mitochondrial Fusion · compound_name
- MolClass ID
- 49421
- InChIKey
- XILHDQPIUMONQG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2csc(n2)N3CCN(CC3)C(=O)Nc4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C21H21ClN4O2S/c1-28-18-4-2-3-15(13-18)19-14-29-21(24-19)26-11-9-25(10-12-26)20(27)23-17-7-5-16(22)6-8-17/h2-8,13-14H,9-12H2,1H3,(H,23,27)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N3CCN([CH]Nc4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.937 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.362
- 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 · 24804826