Molecule card · MolClass #46401
848497
848497: 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
- 848497Mitochondrial Fusion · compound_name
- MolClass ID
- 46401
- InChIKey
- JMHMDRRXSLLYRF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4c(C)nc(NC(=O)CSc3nc1cccnc1n3(C2CCCCC2))s4
- Standard InChI
- InChI=1S/C20H23N5O3S2/c1-12-16(18(27)28-2)30-19(22-12)24-15(26)11-29-20-23-14-9-6-10-21-17(14)25(20)13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11H2,1-2H3,(H,22,24,26)
- Stored Murcko scaffold
- n1ccsc1N[CH]CSc2nc3cccnc3n2C4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.561 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 848497