Molecule card · MolClass #40466
17513135
17513135: 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
- 17513135Mitochondrial Fusion · compound_name
- MolClass ID
- 40466
- InChIKey
- RGTQAXKFYQIHGS-BENRWUELSA-N
- Canonical SMILES
- O=C3NC(N(c1ccccc1)C(=O)C3(=CNN2CCOCC2))=S
- Standard InChI
- InChI=1S/C15H16N4O3S/c20-13-12(10-16-18-6-8-22-9-7-18)14(21)19(15(23)17-13)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2,(H,17,20,23)/b12-10-
- Stored Murcko scaffold
- O1CCN(NC=C2[CH]N[CH]N([CH]2)c3ccccc3)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.156
- 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 · 17513135