Molecule card · MolClass #35177
17408695
17408695: 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
- 17408695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35177
- InChIKey
- FXTBDJDNPHEMMV-ZOQHSEBNSA-N
- Canonical SMILES
- CN(C)c3ccc(C=CC=C2C(=O)N(c1ccccc1)C(=S)S2)cc3
- Standard InChI
- InChI=1S/C20H18N2OS2/c1-21(2)16-13-11-15(12-14-16)7-6-10-18-19(23)22(20(24)25-18)17-8-4-3-5-9-17/h3-14H,1-2H3/b7-6+,18-10+
- Stored Murcko scaffold
- S1[CH]N([CH]C1=CC=Cc2ccccc2)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.122
- 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 · 17408695