Molecule card · MolClass #47500
4258305
4258305: 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
- 4258305Mitochondrial Fusion · compound_name
- MolClass ID
- 47500
- InChIKey
- BLRHOSLFJBCGSC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C5=C(N)OC=1C=C(C)OC(=O)C=1C35(C(=O)N4c2c(cccc23)C(C)CC4(C)(C))
- Standard InChI
- InChI=1S/C25H26N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-10,12H,6,11,26H2,1-5H3
- Stored Murcko scaffold
- O1C=CC=2OC=CC3([CH]N4c5c(cccc53)CCC4)C2[CH]1
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
- 8
- 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
- 108.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.773
- 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 · 4258305