Molecule card · MolClass #39804
17504098
17504098: 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
- 17504098Mitochondrial Fusion · compound_name
- MolClass ID
- 39804
- InChIKey
- XSBLBVFISOIEEE-RAXLEYEMSA-N
- Canonical SMILES
- Cc1cccc(c1)N3C(=O)C(=CNN2CCOCC2)C(=O)NC3=S
- Standard InChI
- InChI=1S/C16H18N4O3S/c1-11-3-2-4-12(9-11)20-15(22)13(14(21)18-16(20)24)10-17-19-5-7-23-8-6-19/h2-4,9-10,17H,5-8H2,1H3,(H,18,21,24)/b13-10-
- 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
- 346.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.593
- 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 · 17504098