Molecule card · MolClass #30070
7970599
7970599: 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
- 7970599Antifungal Pump Inhibitors · compound_name7970599Mitochondrial Fusion · compound_name
- MolClass ID
- 30070
- InChIKey
- DVSIXBQUPHVGMB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSC=2NC(=O)CC(c1ccc(C)o1)C=2(C#N)
- Standard InChI
- InChI=1S/C15H16N2O4S/c1-3-20-14(19)8-22-15-11(7-16)10(6-13(18)17-15)12-5-4-9(2)21-12/h4-5,10H,3,6,8H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- o1cccc1C2C=CN[CH]C2
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.
- 1447366#17892
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 117.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.31
- 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 · 7970599
Mitochondrial Fusion
Dataset #19 · 7970599