Molecule card · MolClass #39322
17505575
17505575: 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
- 17505575Mitochondrial Fusion · compound_name
- MolClass ID
- 39322
- InChIKey
- LURZHTZCTYJIIT-UHFFFAOYSA-N
- Canonical SMILES
- CCCNCC(O)CN2c1ccccc1N3C(=O)C=C(C)C(C#N)=C23
- Standard InChI
- InChI=1S/C19H22N4O2/c1-3-8-21-11-14(24)12-22-16-6-4-5-7-17(16)23-18(25)9-13(2)15(10-20)19(22)23/h4-7,9,14,21,24H,3,8,11-12H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)NC3=CC=C[CH]N32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.716
- 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 · 17505575