Molecule card · MolClass #36068
858423
858423: 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
- 858423Mitochondrial Fusion · compound_name
- MolClass ID
- 36068
- InChIKey
- ILRSUIAVJCZVBG-UHFFFAOYSA-N
- Canonical SMILES
- N#CC35(C(N)=NC1(OCCO1)C5(C#N)(C=4CCCC=4(NC3(c2ccccc2))))
- Standard InChI
- InChI=1S/C20H19N5O2/c21-11-18-16(13-5-2-1-3-6-13)24-15-8-4-7-14(15)19(18,12-22)20(25-17(18)23)26-9-10-27-20/h1-3,5-6,16,24H,4,7-10H2,(H2,23,25)
- Stored Murcko scaffold
- N1=CC2C(NC3=C(CCC3)C2C14OCCO4)c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.083
- 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 · 858423