Molecule card · MolClass #52372
860549
860549: 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
- 860549Mitochondrial Fusion · compound_name
- MolClass ID
- 52372
- InChIKey
- KVSQJRLYXTVULX-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc3cccc(CNc2nc1ccccc1n2(C(C)C))c3(O)
- Standard InChI
- InChI=1S/C20H23N3O/c1-4-8-15-9-7-10-16(19(15)24)13-21-20-22-17-11-5-6-12-18(17)23(20)14(2)3/h4-7,9-12,14,24H,1,8,13H2,2-3H3,(H,21,22)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1NCc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.028
- 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 · 860549