Molecule card · MolClass #33975
49736748
49736748: 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
- 49736748Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33975
- InChIKey
- YYVBEHUPTBGQSZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3csc(CN(C)C(=O)CC2C(=O)NCCN2(Cc1ccc(F)c(F)c1))n3
- Standard InChI
- InChI=1S/C19H22F2N4O2S/c1-12-11-28-17(23-12)10-24(2)18(26)8-16-19(27)22-5-6-25(16)9-13-3-4-14(20)15(21)7-13/h3-4,7,11,16H,5-6,8-10H2,1-2H3,(H,22,27)
- Stored Murcko scaffold
- n1ccsc1C[N][CH]CC2[CH]NCCN2Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.097
- 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 · 49736748