Molecule card · MolClass #51181
17403647
17403647: 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
- 17403647Mitochondrial Fusion · compound_name
- MolClass ID
- 51181
- InChIKey
- QHKRPGZKOWQAID-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC(NC(=O)C23(CC1CC(CC(C1)C2)C3))=S)c4ccncc4
- Standard InChI
- InChI=1S/C18H22N4O2S/c23-15(14-1-3-19-4-2-14)21-22-17(25)20-16(24)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,21,23)(H2,20,22,24,25)
- Stored Murcko scaffold
- n1ccc(cc1)[CH]NN[CH]N[CH]C23CC4CC(CC(C4)C2)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.14
- 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 · 17403647