Molecule card · MolClass #52261
3715132
3715132: 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
- 3715132Mitochondrial Fusion · compound_name
- MolClass ID
- 52261
- InChIKey
- PBCPHFZLJSKNMM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3ccccc3(C(=O)Nc1ccc2OCOc2(c1)))N4CCCC4
- Standard InChI
- InChI=1S/C20H20N2O4S/c23-19(22-9-3-4-10-22)12-27-18-6-2-1-5-15(18)20(24)21-14-7-8-16-17(11-14)26-13-25-16/h1-2,5-8,11H,3-4,9-10,12-13H2,(H,21,24)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)N[CH]c3ccccc3SC[CH]N4CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.779
- 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 · 3715132