Molecule card · MolClass #47828
24828688
24828688: 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
- 24828688Mitochondrial Fusion · compound_name
- MolClass ID
- 47828
- InChIKey
- BLAXMAWNVJIGDP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(NCc2nnc1CCCCCn12)c(C)c3
- Standard InChI
- InChI=1S/C16H22N4/c1-12-7-8-14(13(2)10-12)17-11-16-19-18-15-6-4-3-5-9-20(15)16/h7-8,10,17H,3-6,9,11H2,1-2H3
- Stored Murcko scaffold
- n1nc2n(c1CNc3ccccc3)CCCCC2
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.
- 1145915#14797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.091
- 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 · 24828688