Molecule card · MolClass #43043
17513828
17513828: 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
- 17513828Mitochondrial Fusion · compound_name
- MolClass ID
- 43043
- InChIKey
- KMQFJXDQUSONAW-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)NN3C(=O)c4ccccc4(NC3(c1cc2ccccc2(nc1Cl)))
- Standard InChI
- InChI=1S/C18H15ClN4O3S/c1-27(25,26)22-23-17(21-15-9-5-3-7-12(15)18(23)24)13-10-11-6-2-4-8-14(11)20-16(13)19/h2-10,17,21-22H,1H3
- Stored Murcko scaffold
- n1cc(cc2ccccc12)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
- 402.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.92
- 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 · 17513828