Molecule card · MolClass #47365
856991
856991: 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
- 856991Mitochondrial Fusion · compound_name
- MolClass ID
- 47365
- InChIKey
- CWOLYEAWYFDDKD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(NC=1CCCCCN=1)c(C(N)=O)c(C)s2
- Standard InChI
- InChI=1S/C15H21N3O3S/c1-3-21-15(20)13-12(11(14(16)19)9(2)22-13)18-10-7-5-4-6-8-17-10/h3-8H2,1-2H3,(H2,16,19)(H,17,18)
- Stored Murcko scaffold
- N1=C(Nc2cscc2)CCCCC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.7
- 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 · 856991