Molecule card · MolClass #34268
49730637
49730637: 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
- 49730637Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34268
- InChIKey
- PMDGUHATLQCWGW-UHFFFAOYSA-N
- Canonical SMILES
- CCCC3=NN2C(=O)C=C(CSCC(=O)Nc1ccc(F)cc1)N=C2S3
- Standard InChI
- InChI=1S/C17H17FN4O2S2/c1-2-3-15-21-22-16(24)8-13(20-17(22)26-15)9-25-10-14(23)19-12-6-4-11(18)5-7-12/h4-8H,2-3,9-10H2,1H3,(H,19,23)
- Stored Murcko scaffold
- N1=CSC2=NC(=C[CH]N12)CSC[CH]Nc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.429
- 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 · 49730637