Molecule card · MolClass #27050
861633
861633: 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
- 861633Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27050
- InChIKey
- TXGVNNZUAHTNQV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(COC(=O)C1)c2nc(N)cs2
- Standard InChI
- InChI=1S/C10H12N2O4S/c1-2-15-9(14)10(3-7(13)16-5-10)8-12-6(11)4-17-8/h4H,2-3,5,11H2,1H3
- Stored Murcko scaffold
- n1ccsc1C2CO[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.
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
- 119.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.207
- 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 · 861633