Molecule card · MolClass #42644
24820315
24820315: 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
- 24820315Mitochondrial Fusion · compound_name
- MolClass ID
- 42644
- InChIKey
- PUUYZVBUTMPYRW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(Cc1ccccc1)c3c(cnc2c3(cnn2(C)))C(=O)O
- Standard InChI
- InChI=1S/C17H18N4O2/c1-3-21(11-12-7-5-4-6-8-12)15-13-10-19-20(2)16(13)18-9-14(15)17(22)23/h4-10H,3,11H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1cc2c(nccc2NCc3ccccc3)[nH]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.
- 24824530#31927
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.386
- 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 · 24820315