Molecule card · MolClass #34461
49824481
49824481: 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
- 49824481Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34461
- InChIKey
- FMFVWJWZRXZWQT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(NC(NC(=O)c1ccco1)=S)sc2C(=O)N(C)C
- Standard InChI
- InChI=1S/C13H14N4O3S2/c1-7-9(11(19)17(2)3)22-13(14-7)16-12(21)15-10(18)8-5-4-6-20-8/h4-6H,1-3H3,(H2,14,15,16,18,21)
- Stored Murcko scaffold
- n1ccsc1N[CH]N[CH]c2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.439
- 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 · 49824481