Molecule card · MolClass #45100
3714175
3714175: 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
- 3714175Mitochondrial Fusion · compound_name
- MolClass ID
- 45100
- InChIKey
- HYMVRLWIIVVESI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCCC1Sc4nnc(Cc2cccs2)n4(CCc3ccccc3)
- Standard InChI
- InChI=1S/C21H23N3OS2/c25-18-10-4-5-11-19(18)27-21-23-22-20(15-17-9-6-14-26-17)24(21)13-12-16-7-2-1-3-8-16/h1-3,6-9,14,19H,4-5,10-13,15H2
- Stored Murcko scaffold
- n1nc(n(c1SC2[CH]CCCC2)CCc3ccccc3)Cc4sccc4
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
- 3
- 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
- 101.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.746
- 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 · 3714175