Molecule card · MolClass #50457
17513194
17513194: 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
- 17513194Mitochondrial Fusion · compound_name
- MolClass ID
- 50457
- InChIKey
- QEMOGOQRJFTSIM-KTVYXKAUSA-N
- Canonical SMILES
- Cc1ccc(cc1)Sc4ccc(C=C3C(=O)N=C2N(C=C(C)S2)C3(=N))o4
- Standard InChI
- InChI=1S/C19H15N3O2S2/c1-11-3-6-14(7-4-11)26-16-8-5-13(24-16)9-15-17(20)22-10-12(2)25-19(22)21-18(15)23/h3-10,20H,1-2H3/b15-9-,20-17?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2oc(Sc3ccccc3)cc2)[CH]N4C=CSC14
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.
- 17513856#28660
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.528
- 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 · 17513194