Molecule card · MolClass #50010
22408342
22408342: 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
- 22408342Mitochondrial Fusion · compound_name
- MolClass ID
- 50010
- InChIKey
- ULWDFFBLBSIUEA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc3nc(c1cccs1)c(c2cccs2)s3)C4CCCC4
- Standard InChI
- InChI=1S/C17H16N2OS3/c20-16(11-5-1-2-6-11)19-17-18-14(12-7-3-9-21-12)15(23-17)13-8-4-10-22-13/h3-4,7-11H,1-2,5-6H2,(H,18,19,20)
- Stored Murcko scaffold
- n1c(sc(-c2sccc2)c1-c3sccc3)N[CH]C4CCCC4
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
- 3
- 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
- 126.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.145
- 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 · 22408342