Molecule card · MolClass #41906
17505185
17505185: 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
- 17505185Mitochondrial Fusion · compound_name
- MolClass ID
- 41906
- InChIKey
- IXOLVPLZRGUOQT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc2nnc3c1ccccc1c(nn23)c4ccccc4)c5ccccc5Cl
- Standard InChI
- InChI=1S/C23H16ClN5O/c24-19-13-7-6-12-18(19)23(30)25-14-20-26-27-22-17-11-5-4-10-16(17)21(28-29(20)22)15-8-2-1-3-9-15/h1-13H,14H2,(H,25,30)
- Stored Murcko scaffold
- n1nc(n2nc(-c3ccccc3)c4ccccc4c12)CN[CH]c5ccccc5
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.
- 17505193#44342
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
- 72.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.86 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.987
- 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 · 17505185