Molecule card · MolClass #41587
17511672
17511672: 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
- 17511672Mitochondrial Fusion · compound_name
- MolClass ID
- 41587
- InChIKey
- KMIBEKOGGIPZTR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n3c4nc5ccccc5(nc4(nc3(c2cccs2)))
- Standard InChI
- InChI=1S/C19H12N4S/c1-2-7-13(8-3-1)23-18(16-11-6-12-24-16)22-17-19(23)21-15-10-5-4-9-14(15)20-17/h1-12H
- Stored Murcko scaffold
- n1c2nc(-c3sccc3)n(-c4ccccc4)c2nc5ccccc15
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.598
- 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 · 17511672