Molecule card · MolClass #52154
4248161
4248161: 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
- 4248161Mitochondrial Fusion · compound_name
- MolClass ID
- 52154
- InChIKey
- YWQDODSJXMHTFS-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(NC(=O)C1CCCCC1)nc3c4ccccc4(OC(=O)c23)
- Standard InChI
- InChI=1S/C20H20N2O3/c1-12-11-16(22-19(23)13-7-3-2-4-8-13)21-18-14-9-5-6-10-15(14)25-20(24)17(12)18/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,21,22,23)
- Stored Murcko scaffold
- n1c(ccc2[CH]Oc3ccccc3-c12)N[CH]C4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.611
- 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 · 4248161