Molecule card · MolClass #46615
17516495
17516495: 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
- 17516495Mitochondrial Fusion · compound_name
- MolClass ID
- 46615
- InChIKey
- ZVKGYTDSDHNOOR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N4C(=O)NC(=O)c3c(N)c(C(=O)c2ccc(cc2)Cl)sc34
- Standard InChI
- InChI=1S/C20H14ClN3O3S/c1-10-4-2-3-5-13(10)24-19-14(18(26)23-20(24)27)15(22)17(28-19)16(25)11-6-8-12(21)9-7-11/h2-9H,22H2,1H3,(H,23,26,27)
- Stored Murcko scaffold
- s1c([CH]c2ccccc2)cc3[CH]N[CH]N(c4ccccc4)c13
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.
- 17516163#45053
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 120.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.863 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.813
- 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 · 17516495