Molecule card · MolClass #44904
3713161
3713161: 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
- 3713161Mitochondrial Fusion · compound_name
- MolClass ID
- 44904
- InChIKey
- MGCSHHLAOJGNEP-ZOUWJBNWSA-N
- Canonical SMILES
- C=CCN3C(=O)C(=Cc1ccsc1)SC3(=C(C#N)C(=O)NCCN2CCOCC2)
- Standard InChI
- InChI=1S/C20H22N4O3S2/c1-2-5-24-19(26)17(12-15-3-11-28-14-15)29-20(24)16(13-21)18(25)22-4-6-23-7-9-27-10-8-23/h2-3,11-12,14H,1,4-10H2,(H,22,25)/b17-12+,20-16-
- Stored Murcko scaffold
- [N]1[CH]C(SC1=C[CH]NCCN2CCOCC2)=Cc3cscc3
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
- 139.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.547 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.658
- 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 · 3713161