Molecule card · MolClass #29212
3711894
3711894: 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
- 3711894Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29212
- InChIKey
- FVIQJDGJZYMNTQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CN1C(O)=CC(=O)N=C1SCc2nnc(o2)c3cccs3
- Standard InChI
- InChI=1S/C15H16N4O3S2/c1-9(2)7-19-13(21)6-11(20)16-15(19)24-8-12-17-18-14(22-12)10-4-3-5-23-10/h3-6,9,21H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1-c2sccc2)CSC3=N[CH]C=CN3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.942
- 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 · 3711894