Molecule card · MolClass #40347
17507901
17507901: 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
- 17507901Mitochondrial Fusion · compound_name
- MolClass ID
- 40347
- InChIKey
- REKTYARKPPJXLR-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1SC3c5cccc4cccc(C3(NS(=O)(=O)c2ccc(cc2)Cl))c45
- Standard InChI
- InChI=1S/C21H17ClN4O2S2/c1-26-12-23-24-21(26)29-20-17-7-3-5-13-4-2-6-16(18(13)17)19(20)25-30(27,28)15-10-8-14(22)9-11-15/h2-12,19-20,25H,1H3
- Stored Murcko scaffold
- n1nc(SC2c3cccc4cccc(c43)C2NSc5ccccc5)[nH]c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.971 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.76
- 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 · 17507901