Molecule card · MolClass #30503
7973917
7973917: 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
- 7973917Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30503
- InChIKey
- RXXNCEAUEXFOIA-BSYVCWPDSA-N
- Canonical SMILES
- CCOCCOC(O)=C3C(C)=NC=1CC(CC(=O)C=1C3(c2ccsc2))c4cccs4
- Standard InChI
- InChI=1S/C23H25NO4S2/c1-3-27-7-8-28-23(26)20-14(2)24-17-11-16(19-5-4-9-30-19)12-18(25)22(17)21(20)15-6-10-29-13-15/h4-6,9-10,13,16,21,26H,3,7-8,11-12H2,1-2H3/b23-20+
- Stored Murcko scaffold
- N1=C[CH]C(c2cscc2)C=3[CH]CC(c4sccc4)CC13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.147
- 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 · 7973917