Molecule card · MolClass #36717
24812581
24812581: 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
- 24812581Mitochondrial Fusion · compound_name
- MolClass ID
- 36717
- InChIKey
- PPNPSDICQWFWKR-UHFFFAOYSA-N
- Canonical SMILES
- O=C3N4CCCN4(C(c1cccnc1)N3(c2cccc(c2)Cl))
- Standard InChI
- InChI=1S/C16H15ClN4O/c17-13-5-1-6-14(10-13)21-15(12-4-2-7-18-11-12)19-8-3-9-20(19)16(21)22/h1-2,4-7,10-11,15H,3,8-9H2
- Stored Murcko scaffold
- n1cccc(c1)C2N([CH]N3N2CCC3)c4ccccc4
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.
- 24812571#27741
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.77 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.991
- 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 · 24812581