Molecule card · MolClass #36656
4251839
4251839: 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
- 4251839Mitochondrial Fusion · compound_name
- MolClass ID
- 36656
- InChIKey
- JOPSMJSTROOUEO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(OC)c(cc1(OC))C4C5=C(O)CCCC5(=Nc3nc2ccccc2n34)
- Standard InChI
- InChI=1S/C23H23N3O4/c1-28-18-12-20(30-3)19(29-2)11-13(18)22-21-15(8-6-10-17(21)27)25-23-24-14-7-4-5-9-16(14)26(22)23/h4-5,7,9,11-12,22,27H,6,8,10H2,1-3H3
- Stored Murcko scaffold
- n1c2N=C3C(=CCCC3)C(c4ccccc4)n2c5ccccc15
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 4251839