Molecule card · MolClass #29690
843833
843833: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 843833Antifungal Pump Inhibitors · compound_name843833Mitochondrial Fusion · compound_name
- MolClass ID
- 29690
- InChIKey
- ISDWVUPBHPGSMC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3(NC(c1cccs1)C2C(=O)N(C)C(=O)C23)(c4ccccc4)
- Standard InChI
- InChI=1S/C19H18N2O4S/c1-21-16(22)13-14(17(21)23)19(18(24)25-2,11-7-4-3-5-8-11)20-15(13)12-9-6-10-26-12/h3-10,13-15,20H,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C2C([CH]1)C(NC2c3sccc3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.56
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 843833
Mitochondrial Fusion
Dataset #19 · 843833