Molecule card · MolClass #52255
3713847
3713847: 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
- 3713847Mitochondrial Fusion · compound_name
- MolClass ID
- 52255
- InChIKey
- IJIJOMIPACAFLX-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C(=O)CSc3nnc(c1ccc(cc1)Cl)n3(CC2CCCO2))c(C)n4(C)
- Standard InChI
- InChI=1S/C22H25ClN4O2S/c1-14-11-19(15(2)26(14)3)20(28)13-30-22-25-24-21(16-6-8-17(23)9-7-16)27(22)12-18-5-4-10-29-18/h6-9,11,18H,4-5,10,12-13H2,1-3H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1SC[CH]c3cc[nH]c3)CC4OCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.62
- 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 · 3713847