Molecule card · MolClass #39330
4264086
4264086: 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
- 4264086Mitochondrial Fusion · compound_name
- MolClass ID
- 39330
- InChIKey
- MDRHTSRAVDFVGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3ccc(CCC(=O)O)n3(NC(=O)c2cccs2)
- Standard InChI
- InChI=1S/C19H18N2O3S/c1-13-4-6-14(7-5-13)16-10-8-15(9-11-18(22)23)21(16)20-19(24)17-3-2-12-25-17/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,22,23)
- Stored Murcko scaffold
- s1cccc1[CH]Nn2cccc2-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.
- 24802637#38401
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 4264086