Molecule card · MolClass #45268
14724897
14724897: 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
- 14724897Mitochondrial Fusion · compound_name
- MolClass ID
- 45268
- InChIKey
- ATRRAPIPZNCYTR-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(Cc1c5ccccc5(ccc1c3nnc(c2cccnc2)n34))
- Standard InChI
- InChI=1S/C21H18N4/c1-21(2)12-18-16-8-4-3-6-14(16)9-10-17(18)20-24-23-19(25(20)21)15-7-5-11-22-13-15/h3-11,13H,12H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nnc3-c4ccc5ccccc5c4CCn23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.584
- 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 · 14724897