Molecule card · MolClass #38705
17513987
17513987: 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
- 17513987Mitochondrial Fusion · compound_name
- MolClass ID
- 38705
- InChIKey
- XKTUUHUXDFOLTA-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)NN3C(=O)c4ccccc4(NC3(c2cccc1cccnc12))
- Standard InChI
- InChI=1S/C18H16N4O3S/c1-26(24,25)21-22-17(20-15-10-3-2-8-13(15)18(22)23)14-9-4-6-12-7-5-11-19-16(12)14/h2-11,17,20-21H,1H3
- Stored Murcko scaffold
- n1cccc2cccc(c12)C3[N][CH]c4ccccc4N3
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
- 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
- 99.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.209
- 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 · 17513987