Molecule card · MolClass #31090
17415221
17415221: 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
- 17415221Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31090
- InChIKey
- TXBQYUBGQCWFSY-FLIBITNWSA-N
- Canonical SMILES
- CCOc2c(ccc(C=C1N=C(SCC)SC1(=O))c2[N+](=O)[O-])OC(C)=O
- Standard InChI
- InChI=1S/C16H16N2O6S2/c1-4-23-14-12(24-9(3)19)7-6-10(13(14)18(21)22)8-11-15(20)26-16(17-11)25-5-2/h6-8H,4-5H2,1-3H3/b11-8-
- Stored Murcko scaffold
- N1=CS[CH]C1=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.659
- 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 · 17415221