Molecule card · MolClass #34266
49731364
49731364: 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
- 49731364Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34266
- InChIKey
- BTLDZEISSASBHI-KQWNVCNZSA-N
- Canonical SMILES
- CN3C(=O)C(=Cc1ccc(cc1)C(F)(F)F)Sc2ccc(cc23)C(=O)N4CCN(CC4)c5ccccn5
- Standard InChI
- InChI=1S/C27H23F3N4O2S/c1-32-21-17-19(25(35)34-14-12-33(13-15-34)24-4-2-3-11-31-24)7-10-22(21)37-23(26(32)36)16-18-5-8-20(9-6-18)27(28,29)30/h2-11,16-17H,12-15H2,1H3/b23-16-
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]c3ccc4SC([CH][N]c4c3)=Cc5ccccc5)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 524.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.414
- 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 · 49731364