Molecule card · MolClass #52271
3713046
3713046: 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
- 3713046Mitochondrial Fusion · compound_name
- MolClass ID
- 52271
- InChIKey
- RQWIKAIWLUIHOM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)SCC(=O)Nc2nnc(o2)c3ccccc3
- Standard InChI
- InChI=1S/C18H17N3O2S/c1-12-8-9-13(2)15(10-12)24-11-16(22)19-18-21-20-17(23-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21,22)
- Stored Murcko scaffold
- n1nc(oc1N[CH]CSc2ccccc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.262
- 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 · 3713046