Molecule card · MolClass #42810
3716427
3716427: 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
- 3716427Mitochondrial Fusion · compound_name
- MolClass ID
- 42810
- InChIKey
- LZYNJZUILTYHRZ-WOTCVVSMSA-N
- Canonical SMILES
- O=C1CCCC1=C4N(c2ccccc2)C(=O)C(=Cc3cccnc3)S4
- Standard InChI
- InChI=1S/C20H16N2O2S/c23-17-10-4-9-16(17)20-22(15-7-2-1-3-8-15)19(24)18(25-20)12-14-6-5-11-21-13-14/h1-3,5-8,11-13H,4,9-10H2/b18-12-,20-16+
- Stored Murcko scaffold
- n1cccc(c1)C=C2SC(=C3[CH]CCC3)N([CH]2)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.369
- 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 · 3716427