Molecule card · MolClass #40549
859621
859621: 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
- 859621Mitochondrial Fusion · compound_name
- MolClass ID
- 40549
- InChIKey
- WNDDWIBUWGMRQW-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C5=C(C1)OC(N)=C(C#N)C45(C(=O)N(CN2CCOCC2)c3ccccc34))
- Standard InChI
- InChI=1S/C24H26N4O4/c1-23(2)11-18(29)20-19(12-23)32-21(26)16(13-25)24(20)15-5-3-4-6-17(15)28(22(24)30)14-27-7-9-31-10-8-27/h3-6H,7-12,14,26H2,1-2H3
- Stored Murcko scaffold
- O1C=CC2([CH]N(c3ccccc32)CN4CCOCC4)C=5[CH]CCCC15
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.435
- 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 · 859621