Molecule card · MolClass #40484
4245326
4245326: 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
- 4245326Mitochondrial Fusion · compound_name
- MolClass ID
- 40484
- InChIKey
- WKVHBNOJINAGIT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C1CCc2c(C1)sc3NC(NC(=O)c23)c4ccco4
- Standard InChI
- InChI=1S/C18H22N2O2S/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- o1cccc1C2N[CH]c3c(sc4c3CCCC4)N2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.966
- 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 · 4245326