Molecule card · MolClass #34387
49667176
49667176: 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
- 49667176Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34387
- InChIKey
- UYMYXMSOUXVNLA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3nc(N)c(C(=O)c2ccc(F)cc2)s3
- Standard InChI
- InChI=1S/C17H14FN3O2S/c1-23-13-8-6-12(7-9-13)20-17-21-16(19)15(24-17)14(22)10-2-4-11(18)5-3-10/h2-9H,19H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1cc(sc1Nc2ccccc2)[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.156
- 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 · 49667176