Molecule card · MolClass #52530
843095
843095: 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
- 843095Mitochondrial Fusion · compound_name
- MolClass ID
- 52530
- InChIKey
- FKEBCBMNYHEOPL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)N2CCCC(C2)c3nc(no3)c4ccc(cc4)C(C)C
- Standard InChI
- InChI=1S/C24H28N4O3/c1-16(2)17-6-8-18(9-7-17)22-26-23(31-27-22)19-5-4-14-28(15-19)24(29)25-20-10-12-21(30-3)13-11-20/h6-13,16,19H,4-5,14-15H2,1-3H3,(H,25,29)
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C3CN([CH]Nc4ccccc4)CCC3
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
- 80.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.761
- 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 · 843095