Molecule card · MolClass #37374
3712863
3712863: 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
- 3712863Mitochondrial Fusion · compound_name
- MolClass ID
- 37374
- InChIKey
- WWABCQYCGOTNPE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc2c(c1)N=C(OP2(N3CCOCC3)=S)c4ccco4
- Standard InChI
- InChI=1S/C17H20N3O3PS/c1-19(2)13-5-6-16-14(12-13)18-17(15-4-3-9-22-15)23-24(16,25)20-7-10-21-11-8-20/h3-6,9,12H,7-8,10-11H2,1-2H3
- Stored Murcko scaffold
- N1=C(OP(c2ccccc12)N3CCOCC3)c4occc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.316
- 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 · 3712863